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N-Methyl-2-thiophenecarbothioamide
CNC(=S)c1cccs1
InChI=1S/C6H7NS2/c1-7-6(8)5-3-2-4-9-5/h2-4H,1H3,(H,7,8)
VEZWEIFPWWYNBE-UHFFFAOYSA-N
CSID:4523538, http://www.chemspider.com/Chemical-Structure.4523538.html (accessed 21:54, Jun 15, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 260.59 (Adapted Stein & Brown method) Melting Pt (deg C): 59.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00738 (Modified Grain method) Subcooled liquid VP: 0.0154 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.52e+004 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30932 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.67E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.005E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -4.719 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8828 Biowin2 (Non-Linear Model) : 0.9697 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7975 (weeks ) Biowin4 (Primary Survey Model) : 3.8263 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3960 Biowin6 (MITI Non-Linear Model): 0.3212 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0977 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): 2.05 Pa (0.0154 mm Hg) Log Koa (Koawin est ): 6.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E-006 Octanol/air (Koa) model: 1.17E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.28E-005 Mackay model : 0.000117 Octanol/air (Koa) model: 9.38E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.2606 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.505 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.48E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.07 Log Koc: 1.708 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 = 0.809 (BCF = 6.448) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 4.67E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1573 hours (65.56 days) Half-Life from Model Lake : 1.727E+004 hours (719.6 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.336 3.01 1000 Water 32.2 360 1000 Soil 67.4 720 1000 Sediment 0.109 3.24e+003 0 Persistence Time: 417 hr
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