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- Double-bond stereo
(2E)-N-{2-[(Difluoromethyl)sulfanyl]phenyl}-3-(4-fluorophenyl)acrylamide
FC(F)Sc2ccccc2NC(=O)\C=C\c1ccc(F)cc1
InChI=1S/C16H12F3NOS/c17-12-8-5-11(6-9-12)7-10-15(21)20-13-3-1-2-4-14(13)22-16(18)19/h1-10,16H,(H,20,21)/b10-7+
BOWPIFMWCQUKAY-JXMROGBWSA-N
CSID:7202642, http://www.chemspider.com/Chemical-Structure.7202642.html (accessed 12:17, May 20, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.73 (Adapted Stein & Brown method) Melting Pt (deg C): 176.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-008 (Modified Grain method) Subcooled liquid VP: 7.44E-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): 6.451 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2292 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.299E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -9.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0062 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0235 (months ) Biowin4 (Primary Survey Model) : 3.6001 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0436 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8081 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): 9.92E-005 Pa (7.44E-007 mm Hg) Log Koa (Koawin est ): 12.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0302 Octanol/air (Koa) model: 1.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.522 Mackay model : 0.708 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.3687 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 51.0287 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.654 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.515 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): 0.615 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.369E+004 Log Koc: 4.640 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 = 2.133 (BCF = 135.9) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 1.96E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.371E+007 hours (2.238E+006 days) Half-Life from Model Lake : 5.86E+008 hours (2.442E+007 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 0.000227 4.41 1000 Water 8.92 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.21 1.3e+004 0 Persistence Time: 2.86e+003 hr
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