Try beta.chemspider
- Double-bond stereo
(2E)-3-(3-Chloro-4-fluorophenyl)-N-[2-(trifluoromethoxy)phenyl]acrylamide
c1ccc(c(c1)NC(=O)/C=C/c2ccc(c(c2)Cl)F)OC(F)(F)F
InChI=1S/C16H10ClF4NO2/c17-11-9-10(5-7-12(11)18)6-8-15(23)22-13-3-1-2-4-14(13)24-16(19,20)21/h1-9H,(H,22,23)/b8-6+
BNBCXGXUGFYLGM-SOFGYWHQSA-N
CSID:11741154, http://www.chemspider.com/Chemical-Structure.11741154.html (accessed 17:04, May 17, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.76 (Adapted Stein & Brown method) Melting Pt (deg C): 183.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-008 (Modified Grain method) Subcooled liquid VP: 1.05E-006 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): 0.924 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24255 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.87E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.204E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -8.620 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5945 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1654 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1850 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1095 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7711 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): 0.00014 Pa (1.05E-006 mm Hg) Log Koa (Koawin est ): 13.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0214 Octanol/air (Koa) model: 2.63 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.436 Mackay model : 0.632 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.3099 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 59.9699 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.240 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.140 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): 0.534 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.345E+004 Log Koc: 4.370 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 = 2.697 (BCF = 497.7) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 5.87E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.892E+007 hours (7.882E+005 days) Half-Life from Model Lake : 2.064E+008 hours (8.599E+006 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.000192 3.82 1000 Water 3.68 4.32e+003 1000 Soil 91.8 8.64e+003 1000 Sediment 4.5 3.89e+004 0 Persistence Time: 8.45e+003 hr
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