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- Double-bond stereo
(2E)-N-[(2-Fluorophenyl)carbamothioyl]-3-(2-furyl)acrylamide
c1ccc(c(c1)NC(=S)NC(=O)/C=C/c2ccco2)F
InChI=1S/C14H11FN2O2S/c15-11-5-1-2-6-12(11)16-14(20)17-13(18)8-7-10-4-3-9-19-10/h1-9H,(H2,16,17,18,20)/b8-7+
RYZWAZWAURKHIN-BQYQJAHWSA-N
CSID:772556, http://www.chemspider.com/Chemical-Structure.772556.html (accessed 13:41, May 18, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.02 (Adapted Stein & Brown method) Melting Pt (deg C): 191.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.6E-009 (Modified Grain method) Subcooled liquid VP: 3.69E-007 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): 30.08 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8258 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.77E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.381E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -9.498 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.618 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2196 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0423 (months ) Biowin4 (Primary Survey Model) : 3.8532 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1890 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1147 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): 4.92E-005 Pa (3.69E-007 mm Hg) Log Koa (Koawin est ): 12.618 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.061 Octanol/air (Koa) model: 1.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.688 Mackay model : 0.83 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.7149 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 80.3749 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.652 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.597 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.759 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1161 Log Koc: 3.065 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 = 1.705 (BCF = 50.67) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 7.77E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.284E+008 hours (5.349E+006 days) Half-Life from Model Lake : 1.401E+009 hours (5.836E+007 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 0.000158 2.93 1000 Water 10.2 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.341 1.3e+004 0 Persistence Time: 2.72e+003 hr
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