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Simetryn C8H15N5S structure – Flashcards

Flashcard maker : Alicia Bennett

Contents

Experimental Solubility:
Bio Activity:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₈H₁₅N₅S
Average mass	213.303 Da
Density	1.2±0.1 g/cm³
Boiling Point	393.2±25.0 °C at 760 mmHg
Flash Point	191.6±23.2 °C
Molar Refractivity	58.6±0.4 cm³
Polarizability	23.2±0.5 10^-24cm³
Surface Tension	58.1±5.0 dyne/cm
Molar Volume	179.6±5.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Solubility:
  
  DMSO:37mg/mL MedChem Express HY-B1853

Miscellaneous

Bio Activity:

Others MedChem Express HY-B1853

Simetryn is a herbicide with the LC50 of 16.9-3.70 mg/L (79.3-17.4 microM. MedChem Express HY-B1853

Simetryn is a herbicide with the LC50 of 16.9-3.70 mg/L (79.3-17.4 microM.; MedChem Express HY-B1853

Gas Chromatography

Retention Index (Kovats):

1848 (estimated with error: 89) NIST Spectra mainlib_125496, replib_334579, replib_378661

1878 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.24 mm; Column length: 69.7 m; Column type: Capillary; Start T: 190 C; CAS no: 1014706; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Matisova, E.; Krupcik, J.; Liska, O.; Szentivanyi, N., Qualitative analysis of multi-component s-triazine herbicides by gas-liquid chromatography, J. Chromatogr., 169, 1979, 261-269., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 463 K; CAS no: 1014706; 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

1902 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min)=>20C/min=>150C=>10C/min=>280C(4min); CAS no: 1014706; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: 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., 83(1), 2000, 61-77.) NIST Spectra nist ri

1910 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50 C(1min)->20C/min->200C->10C/min->280C (1.5min); CAS no: 1014706; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: 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, 754, 1996, 159-168.) NIST Spectra nist ri

2915 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 1.4 m; Column type: Packed; Start T: 215 C; CAS no: 1014706; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Pacakova, V.; Nemec, I., Gas chromatographic, spectrophotometric and electrochemical behaviour of subsitituted s-triazines, J. Chromatogr., 148, 1978, 273-281., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Packed; Start T: 215 C; CAS no: 1014706; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Leclercq, P.A.; Pacakova, V., Gas Chromatography and Mass Spectrometry of Bis(alkylamino)-s-triazines, J. Chromatogr., 178, 1979, 193-207.) NIST Spectra nist ri

2937 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 1.3 m; Column type: Packed; Start T: 190 C; CAS no: 1014706; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Matisova, E.; Krupcik, J.; Liska, O.; Szentivanyi, N., Qualitative analysis of multi-component s-triazine herbicides by gas-liquid chromatography, J. Chromatogr., 169, 1979, 261-269.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1863.3 (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: 1014706; 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

1862.5 (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: 1014706; 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., 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: 1014706; 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

1844 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1014706; Active phase: Ultra-1; 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

1906 (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 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 1014706; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: 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.) NIST Spectra nist ri

1902 (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 0C (1 min) ^ 20 0C/min -> 150 0C ^ 10 0C/min -> 280 0C; CAS no: 1014706; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: 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, 88(5), 2005, 1440-1451.) NIST Spectra nist ri

1895.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(2min) =>15C/min =>190C(4min) => 10C/min => 290C(6min); CAS no: 1014706; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Goncalves, C.; Alpendurada, M.F., Solid-phase micro-extraction-gas chromatography-(tandem) mass spectrometry as a tool for pesticide residue analysis in water samples at high sensitivity and selectivity with confirmation capabilities, J. Chromatogr. A, 1026, 2004, 239-250.) NIST Spectra nist ri

1901.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 1014706; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

1885.5 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 260 C; End time: 12 min; CAS no: 1014706; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mogadati, P.; Louis, J.B.; Rosen, J.D., Multiresidue determination of pesticides in high-organic-content soils by solid-phase extraction and gas chromatography/mass spectrometry, J. AOAC Int., 82(3), 1999, 705-715.) NIST Spectra nist ri

1885 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C 92 min) ^ 40 0C/min -> 60 0C ^ 4 0C/min -> 310 0C (10 min); CAS no: 1014706; Active phase: SPB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Draper, W.M., Optimizing nitrogen-phosphorus detector gas chromatography for pesticide analysis, J. Agric. Food Chem., 43, 1995, 2077-2082.) NIST Spectra nist ri

Retention Index (Linear):

1843 (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: 1014706; 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

1899 (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: 1014706; 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:	1.2±0.1 g/cm³
Boiling Point:	393.2±25.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization:	64.3±3.0 kJ/mol
Flash Point:	191.6±23.2 °C
Index of Refraction:	1.566
Molar Refractivity:	58.6±0.4 cm³
#H bond acceptors:	5
#H bond donors:	2
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	2.74
ACD/LogD (pH 5.5):	2.60
ACD/BCF (pH 5.5):	55.48
ACD/KOC (pH 5.5):	608.33
ACD/LogD (pH 7.4):	2.63
ACD/BCF (pH 7.4):	58.18
ACD/KOC (pH 7.4):	637.91
Polar Surface Area:	88 Å²
Polarizability:	23.2±0.5 10^-24cm³
Surface Tension:	58.1±5.0 dyne/cm
Molar Volume:	179.6±5.0 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) = 2.90
 Log Kow (Exper. database match) = 2.80
 Exper. Ref: Finizio,A et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 337.22 (Adapted Stein & Brown method)
 Melting Pt (deg C): 129.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.47E-005 (Modified Grain method)
 MP (exp database): 82.5 deg C
 VP (exp database): 7.10E-07 mm Hg at 25 deg C
 Subcooled liquid VP: 2.63E-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): 151.7
 log Kow used: 2.80 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 450 mg/L (22 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 176.92 mg/L
 Wat Sol (Exper. database match) = 450.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.16E-009 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 4.43E-10 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.382E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.80 (exp database)
 Log Kaw used: -7.742 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.542
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1880
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2120 (months )
 Biowin4 (Primary Survey Model) : 3.2657 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0209
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0155
 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): 0.000351 Pa (2.63E-006 mm Hg)
 Log Koa (Koawin est ): 10.542
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00856 
 Octanol/air (Koa) model: 0.00855 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.236 
 Mackay model : 0.406 
 Octanol/air (Koa) model: 0.406 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.0150 E-12 cm3/molecule-sec
 Half-Life = 0.563 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.750 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.321 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 287.9
 Log Koc: 2.459 

 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 = 1.136 (BCF = 13.68)
 log Kow used: 2.80 (expkow database)

 Volatilization from Water:
 Henry LC: 4.43E-010 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.93E+006 hours (8.043E+004 days)
 Half-Life from Model Lake : 2.106E+007 hours (8.774E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 4.31 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.20 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 0.00233 13.5 1000 
 Water 11.9 1.44e+003 1000 
 Soil 87.9 2.88e+003 1000 
 Sediment 0.189 1.3e+004 0 
 Persistence Time: 2.57e+003 hr

Click to predict properties on the Chemicalize site

Simetryn C8H15N5S structure – Flashcards

Experimental Solubility:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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