Home Page Flashcards Simazine C7H12ClN5 structure - Flashcards

Simazine C7H12ClN5 structure – Flashcards

Flashcard maker : David Dunn

Contents

Experimental Melting Point:
Experimental LogP:
Experimental Solubility:
Safety:
Drug Status:
Compound Source:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₇H₁₂ClN₅
Average mass	201.657 Da
Density	1.3±0.1 g/cm³
Boiling Point	365.8±25.0 °C at 760 mmHg
Flash Point	175.0±23.2 °C
Molar Refractivity	53.9±0.3 cm³
Polarizability	21.4±0.5 10^-24cm³
Surface Tension	58.4±3.0 dyne/cm
Molar Volume	153.0±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

227-229 °C Alfa Aesar

228 °C Jean-Claude Bradley Open Melting Point Dataset 2319

226 °C Jean-Claude Bradley Open Melting Point Dataset 21556

227-229 °C Alfa Aesar L03947

229-231 °C LabNetwork LN00240915

Experimental LogP:

2.284 Vitas-M STK386441
Experimental Solubility:

-4.55 Egon Willighagen http://dx.doi.org/10.1021/ci050282s

Miscellaneous

Safety:

36/37-46-60-61 Alfa Aesar L03947

40-50/53 Alfa Aesar L03947

9 Alfa Aesar L03947

H351-H400-H410 Alfa Aesar L03947

HARMFUL TO THE ENVIRONMENT / HARMFUL Alfa Aesar L03947

P281-P273-P308+P313-P391-P405-P501a Alfa Aesar L03947

Warning Alfa Aesar L03947

WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar L03947

Drug Status:

agricultural use Microsource
[00330028]
Compound Source:

synthetic Microsource
[00330028]

Gas Chromatography

Retention Index (Kovats):

1664 (estimated with error: 89) NIST Spectra mainlib_125493, replib_53663, replib_59470, replib_157198, replib_241070

1711 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 122349; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: 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., 9, 1986, 266-271.) NIST Spectra nist ri

1722 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 122349; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: 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., 374, 1986, 73-85.) NIST Spectra nist ri

1723 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 463 K; CAS no: 122349; Active phase: OV-101; Data type: Kovats RI; Authors: Valko, K.; Lopata, A., Applicability of Gas-Liquid Chromatography in Determining Liquid-Liquid Partition Data, J. Chromatogr., 252, 1982, 77-90.) NIST Spectra nist ri

1751 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 122349; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: 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., 9, 1986, 266-271.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1709.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 55 C; End T: 210 C; End time: 30 min; Start time: 2 min; CAS no: 122349; Active phase: DB-1; Data type: Normal alkane RI; Authors: Albanis, T.A.; Hela, D.G., Multi-residue pesticide analysis in environmental water samples using solid-phase extraction discs and gas chromatography with flame thermionic and mass-selective detection, J. Chromatogr. A, 707, 1995, 283-292.) NIST Spectra nist ri

1702.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 150 C; End T: 210 C; CAS no: 122349; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Pardue, J.R., Multiresidue method for the chromatographic determination of triazine herbicides and their metabolites in raw agricultural products, J. AOAC Int., 78(3), 1995, 856-862.) NIST Spectra nist ri

1713.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 122349; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri

1749 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 270 C; CAS no: 122349; Active phase: Polydimethyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: 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, 53-56.) NIST Spectra nist ri

1730.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 122349; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri

1701.9 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 122349; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ripley, B.D.; Braun, H.E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.) NIST Spectra nist ri

1747.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C (1.5 min) ^ 30 C/min -> 180 C ^ 10 C/min -> 275 C (15 min); CAS no: 122349; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dabrowski, L.; Giergielewicz-Mozajska, H.; Biziuk, M.; Gaca, J.; Namiesnik, J., Some aspects of the analysis of environmental pollutants in sediments using pressurized liquid extraction and gas chromatography-mass spectrometry, J. Chromatogr. A, 957, 2002, 59-67.) NIST Spectra nist ri

1755 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; End time: 4 min; Start time: 1 min; CAS no: 122349; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Murayama, H.; Mukai, H.; Mitobe, H.; Moriyama, N., Simple method for determining trace pesticides in air using extraction disks, Anal. Sci., 16, 2000, 257-263.) NIST Spectra nist ri

1728.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80(1)-6^ ->200(3)-6^ -> 260(10); CAS no: 122349; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Patsias, J.; Papadopoulou-Mourkidou, E., Rapid method for the analysis of a variety of chemical classes of pesticides in surface and ground waters by off-line solid phase extraction and gas chromatography-ion trap mass spectrometry, J. Chromatogr. A, 740, 1996, 83-98.) NIST Spectra nist ri

2900 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 122349; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri

Retention Index (Linear):

1714 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 122349; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: 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, 774, 1997, 321-332.) NIST Spectra nist ri

1741 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 122349; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: 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, 774, 1997, 321-332.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	1.3±0.1 g/cm³
Boiling Point:	365.8±25.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization:	61.2±3.0 kJ/mol
Flash Point:	175.0±23.2 °C
Index of Refraction:	1.622
Molar Refractivity:	53.9±0.3 cm³
#H bond acceptors:	5
#H bond donors:	2
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	2.28
ACD/LogD (pH 5.5):	2.29
ACD/BCF (pH 5.5):	32.60
ACD/KOC (pH 5.5):	421.26
ACD/LogD (pH 7.4):	2.30
ACD/BCF (pH 7.4):	32.67
ACD/KOC (pH 7.4):	422.11
Polar Surface Area:	63 Å²
Polarizability:	21.4±0.5 10^-24cm³
Surface Tension:	58.4±3.0 dyne/cm
Molar Volume:	153.0±3.0 cm³

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.40
 Log Kow (Exper. database match) = 2.18
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 307.45 (Adapted Stein & Brown method)
 Melting Pt (deg C): 112.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.18E-006 (Modified Grain method)
 MP (exp database): 226 deg C
 VP (exp database): 2.21E-08 mm Hg at 25 deg C
 Subcooled liquid VP: 2.15E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 589.9
 log Kow used: 2.18 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 6.2 mg/L (22 deg C)
 Exper. Ref: PESTICIDE PROP DATABASE

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 86.444 mg/L
 Wat Sol (Exper. database match) = 6.20
 Exper. Ref: PESTICIDE PROP DATABASE

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.37E-009 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 9.42E-10 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.129E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.18 (exp database)
 Log Kaw used: -7.414 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 9.594
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0112
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0312 (months )
 Biowin4 (Primary Survey Model) : 3.1172 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0195
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3072
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.000287 Pa (2.15E-006 mm Hg)
 Log Koa (Koawin est ): 9.594
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0105 
 Octanol/air (Koa) model: 0.000964 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.274 
 Mackay model : 0.456 
 Octanol/air (Koa) model: 0.0716 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.8245 E-12 cm3/molecule-sec
 Half-Life = 0.600 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.201 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.365 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 149
 Log Koc: 2.173 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.659 (BCF = 4.556)
 log Kow used: 2.18 (expkow database)

 Volatilization from Water:
 Henry LC: 9.42E-010 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 8.826E+005 hours (3.678E+004 days)
 Half-Life from Model Lake : 9.629E+006 hours (4.012E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.45 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.35 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00624 23.3 1000 
 Water 19.6 1.44e+003 1000 
 Soil 80.3 2.88e+003 1000 
 Sediment 0.0982 1.3e+004 0 
 Persistence Time: 2.06e+003 hr

Click to predict properties on the Chemicalize site

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Simazine C7H12ClN5 structure – Flashcards

Experimental Melting Point:

Experimental LogP:

Experimental Solubility:

Safety:

Drug Status:

Compound Source:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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