Try beta.chemspider
- Double-bond stereo
(2E)-3-Phenyl-N-{[4-(trifluoromethoxy)phenyl]carbamothioyl}acrylamide
c1ccc(cc1)/C=C/C(=O)NC(=S)Nc2ccc(cc2)OC(F)(F)F
InChI=1S/C17H13F3N2O2S/c18-17(19,20)24-14-9-7-13(8-10-14)21-16(25)22-15(23)11-6-12-4-2-1-3-5-12/h1-11H,(H2,21,22,23,25)/b11-6+
MCDPMIFACCMKQT-IZZDOVSWSA-N
CSID:4650819, http://www.chemspider.com/Chemical-Structure.4650819.html (accessed 03:08, Jul 2, 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.31 (Adapted Stein & Brown method) Melting Pt (deg C): 209.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-010 (Modified Grain method) Subcooled liquid VP: 4.05E-008 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): 0.5819 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011045 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.695E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -9.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.496 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7330 Biowin2 (Non-Linear Model) : 0.8273 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7321 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5376 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2092 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9094 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): 5.4E-006 Pa (4.05E-008 mm Hg) Log Koa (Koawin est ): 14.496 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.556 Octanol/air (Koa) model: 76.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.4726 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 61.1326 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.195 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.100 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3753 Log Koc: 3.574 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 = 2.842 (BCF = 694.4) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 3.11E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.603E+008 hours (1.501E+007 days) Half-Life from Model Lake : 3.931E+009 hours (1.638E+008 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 0.000151 3.76 1000 Water 3.48 4.32e+003 1000 Soil 89.8 8.64e+003 1000 Sediment 6.73 3.89e+004 0 Persistence Time: 8.68e+003 hr
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