Simazine

Formula: C₇H₁₂ClN₅
Molecular weight: 201.657
IUPAC Standard InChI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
IUPAC Standard InChIKey: ODCWYMIRDDJXKW-UHFFFAOYSA-N
CAS Registry Number: 122-34-9
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Other names: 1,3,5-Triazine-2,4-diamine, 6-chloro-N,N'-diethyl-; S-Triazine, 2-chloro-4,6-bis(ethylamino)-; A 2079; Aktinit S; Aquazine; Bitemol S-50; CAT; CDT; CET; G 27692; Geigy 27,692; Gesatop; Gesatop 50; H 1803; Herbazin; Herbazin 50; Herbex; Herboxy; Hungazin DT; Premazine; Princep; Radocon; Radokor; Simazin; Symazine; Simazine 80W; Tafazine; Tafazine 50-W; Taphazine; Triazine A384; W 6658; 2,4-Bis(ethylamino)-6-chloro-1,3,5-triazine; 2-Chloro-4,6-bis(ethylamino)-s-triazine; Amizine; Batazina; Bitemol; Cekuzina-S; CAT (herbicide); Gesapun; Gesaran; Primatel S; Primatol S; Printop; Simadex; Simanex; Zeapur; 1-Chloro-3,5-bis(ethylamino)-2,4,6-triazine; 2-Chloro-4,6-bis(ethylamino)-1,3,5-triazine; 2,4-Bis(ethylamino)-6-chloro-s-triazine; Simazine 50; Yrodazin; 4,6-Bis(ethylamino)-2-chlorotriazine; Herbatoxol S; Cekusan; Framed; s-Triazine, 2,4-bis(ethylamino)-6-chloro-; 6-Chloro-N,N'-diethyl-[1,3,5]triazin-2,4-diamine; 2,4-Di(ethylamino)-6-chloro-1,3,5-triazine; 1,3,5-Triazine-2,4-diamine, 6-chloro-N2,N4-diethyl-; Simatsin-neste; 2-Chloro-4,6-di(ethylamino)triazine; Azotop; Simatox
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Gas Chromatography

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Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	OV-1	160.	1690.	Erdmann, Rochholz, et al., 1992
Capillary	OV-1	190.	1704.	Erdmann, Rochholz, et al., 1992
Capillary	OV-1	220.	1720.	Erdmann, Rochholz, et al., 1992
Capillary	SPB-1	250.	1722.	Lora-Tamayo, Rams, et al., 1986	He; Column length: 25. m; Column diameter: 0.20 mm
Capillary	OV-101	190.	1723.	Valko and Lopata, 1982
Capillary	OV-101	190.	1723.	Matisová, Krupcík, et al., 1979	N2; Column length: 69.7 m; Column diameter: 0.24 mm

Kovats' RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-1	1711.	Hall, Whitehead, et al., 1986	He, 6. K/min; Column length: 15. m; Column diameter: 0.25 mm; T_start: 100. C; T_end: 270. C
Capillary	DB-5	1751.	Hall, Whitehead, et al., 1986	He, 6. K/min; Column length: 15. m; Column diameter: 0.25 mm; T_start: 100. C; T_end: 270. C

Kovats' RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1745.	Tanabe, Mitobe, et al., 2000	30. m/0.32 mm/0.25 μm; Program: 50C(1min) => 20C/min => 150C => 10C/min => 280C(4min)
Capillary	DB-5MS	1748.	Tanabe, Mitobe, et al., 1996	30. m/0.32 mm/0.25 μm; Program: 50 C(1min)->20C/min->200C->10C/min->280C (1.5min)
Packed	SE-30	1690.	Ramsey, Lee, et al., 1980	He, Chromosorb G HP (80-100 mesh); Column length: 1.5 m; Program: not specified

Kovats' RI, polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	Carbowax 20M	215.	2806.	Leclercq and Pacáková, 1979	N2, Chromosorb W
Packed	Carbowax 20M	190.	2834.	Matisová, Krupcík, et al., 1979	N2, Chromosorb W AW (80-100 mesh); Column length: 1.3 m
Packed	Carbowax 20M	215.	2806.	Pacáková and Nemec, 1978	N2, Chromosorb W; Column length: 1.4 m

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	SLB-5MS	1743.	Mondello, Casilli, et al., 2007	30. m/0.25 mm/0.25 μm, He, 2. K/min; T_start: 70. C; T_end: 300. C
Capillary	SLB-5MS	1748.	Mondello, Casilli, et al., 2007	30. m/0.25 mm/0.25 μm, He, 2. K/min; T_start: 70. C; T_end: 300. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	OV-101	1714.	Yasuhara, Shiraishi, et al., 1997	15. m/0.25 mm/0.25 μm, He; Program: 50C(2min) => (20C/min) => 120C => (7C/min) => 310C(10min)
Capillary	5 % Phenyl methyl siloxane	1741.	Yasuhara, Shiraishi, et al., 1997	25. m/0.31 mm/0.52 μm, He; Program: 50C(2min) => (20C/min) => 120C => (7C/min) => 310C(10min)

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1755.	Murayama, Mukai, et al., 2000	30. m/0.32 mm/0.25 μm, 50. C @ 1. min, 10. K/min, 300. C @ 4. min
Capillary	Polydimethyl siloxane	1749.	Hayakawa, Niinomi, et al., 1990	25. m/0.32 mm/0.52 μm, He, 6. K/min; T_start: 60. C; T_end: 270. C
Capillary	Durabond-5	1749.	Pereira, Rostad, et al., 1990	30. m/0.25 mm/0.25 μm, Helium, 50. C @ 4. min, 6. K/min; T_end: 300. C

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	5 % Phenyl methyl siloxane	1744.	Department of Food Safety and Welfare, 2006	30. m/0.25 mm/0.25 μm, Helium; Program: 50 0C(1 min) 25 0C/min -> 125 0C 10 0C/min -> 300 0C (10 min)
Capillary	5 % Phenyl methyl siloxane	1748.	Department of Food Safety and Welfare, 2006	30. m/0.25 mm/0.25 μm, Helium; Program: 50 0C(1 min) 25 0C/min -> 125 0C 10 0C/min -> 300 0C (10 min)
Capillary	HP-5	1745.	Kawara, Asada, et al., 2005	30. m/0.25 mm/0.25 μm; Program: 50 0C (1 min) 20 0C/min -> 150 0C 10 0C/min -> 280 0C
Other	Methyl Silicone	1690.	Ardrey and Moffat, 1981	Program: not specified

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Superox 0.6; Carbowax 20M	2872.	Waggott and Davies, 1984	Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
Capillary	Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.	2806.	Waggott and Davies, 1984	Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
Capillary	Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.	2872.	Waggott and Davies, 1984	Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Lee's RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	Durabond-5	293.57	Pereira, Rostad, et al., 1990	30. m/0.25 mm/0.25 μm, Helium, 50. C @ 4. min, 6. K/min; T_end: 300. C

References

Go To: Top, Gas Chromatography, Notes

Erdmann, Rochholz, et al., 1992
Erdmann, F.; Rochholz, G.; Schütz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 1992, 106, 3-6, 219-226, https://doi.org/10.1007/BF01242093 . [all data]

Lora-Tamayo, Rams, et al., 1986
Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 1986, 374, 73-85, https://doi.org/10.1016/S0378-4347(00)83254-5 . [all data]

Valko and Lopata, 1982
Valko, K.; Lopata, A., Applicability of Gas-Liquid Chromatography in Determining Liquid-Liquid Partition Data, J. Chromatogr., 1982, 252, 77-90, https://doi.org/10.1016/S0021-9673(01)88399-0 . [all data]

Matisová, Krupcík, et al., 1979
Matisová, E.; Krupcík, J.; Líska, O.; Szentiványi, N., Qualitative analysis of multi-component s-triazine herbicides by gas-liquid chromatography, J. Chromatogr., 1979, 169, 261-269, https://doi.org/10.1016/0021-9673(75)85049-7 . [all data]

Hall, Whitehead, et al., 1986
Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 5, 266-271, https://doi.org/10.1002/jhrc.1240090503 . [all data]

Tanabe, Mitobe, et al., 2000
Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A., New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry, J. AOAC Int., 2000, 83, 1, 61-77. [all data]

Tanabe, Mitobe, et al., 1996
Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M., Monitoring of herbicides in river water by gas chromatography-mass spectrometry and solid-phase extraction, J. Chromatogr. A, 1996, 754, 1-2, 159-168, https://doi.org/10.1016/S0021-9673(96)00221-X . [all data]

Ramsey, Lee, et al., 1980
Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 1980, 184, 2, 185-206, https://doi.org/10.1016/S0021-9673(00)85641-1 . [all data]

Leclercq and Pacáková, 1979
Leclercq, P.A.; Pacáková, V., Gas Chromatography and Mass Spectrometry of Bis(alkylamino)-s-triazines, J. Chromatogr., 1979, 178, 1, 193-207, https://doi.org/10.1016/S0021-9673(00)89708-3 . [all data]

Pacáková and Nemec, 1978
Pacáková, V.; Nemec, I., Gas chromatographic, spectrophotometric and electrochemical behaviour of subsitituted s-triazines, J. Chromatogr., 1978, 148, 1, 273-281, https://doi.org/10.1016/S0021-9673(00)99348-8 . [all data]

Mondello, Casilli, et al., 2007
Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 2007, 389, 6, 1755-1763, https://doi.org/10.1007/s00216-007-1412-y . [all data]

Yasuhara, Shiraishi, et al., 1997
Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 1997, 774, 1-2, 321-332, https://doi.org/10.1016/S0021-9673(97)00078-2 . [all data]

Murayama, Mukai, et al., 2000
Murayama, H.; Mukai, H.; Mitobe, H.; Moriyama, N., Simple method for determining trace pesticides in air using extraction disks, Anal. Sci., 2000, 16, 3, 257-263, retrieved from http://wwwsoc.nii.ac.;p/jsac/analsci/pdfs/a16₀257.pdf, https://doi.org/10.2116/analsci.16.257 . [all data]

Hayakawa, Niinomi, et al., 1990
Hayakawa, S.; Niinomi, J.; Kato, S.; Kanamaru, T., Retention time and mass number of agrochemicals by capillary column GC/MS, Mie-ken Kankyo-Kagaku Senta-kenkyu-ho-koku (Report of the Environmental Science Institute of Mie Prefecture), 1990, 10, 53-56. [all data]

Pereira, Rostad, et al., 1990
Pereira, W.E.; Rostad, C.E.; Leiker, T.J., Determination of trace levels of herbicides and their degradation products in surface and ground waters by gas chromatography/ion trap mass spectrometry, Anal. Chim. Acta, 1990, 228, 69-75, https://doi.org/10.1016/S0003-2670(00)80480-8 . [all data]

Department of Food Safety and Welfare, 2006
Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006, retrieved from http://www.mhlw.go.jp/english/topics/foodsafety/positivelist060228/de/060526-1a.pdf. [all data]

Kawara, Asada, et al., 2005
Kawara, K.; Asada, T.; Oikawa, K.; Tanabe, A., Multiresidue determination of pesticides in sediments by ultrasonically assisted extraction and gas chromatography/mass spectrometry, J. AOAC International, 2005, 88, 5, 1440-1451. [all data]

Ardrey and Moffat, 1981
Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 1981, 220, 3, 195-252, https://doi.org/10.1016/S0021-9673(00)81925-1 . [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]

Notes

Go To: Top, Gas Chromatography, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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