Try beta.chemspider
3-[4-(Difluoromethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)acrylamide
COc1cc(ccc1OC(F)F)C=CC(=O)Nc2ccc(c(c2F)F)F
InChI=1S/C17H12F5NO3/c1-25-13-8-9(2-6-12(13)26-17(21)22)3-7-14(24)23-11-5-4-10(18)15(19)16(11)20/h2-8,17H,1H3,(H,23,24)
MQOKGMIDLHWMHL-UHFFFAOYSA-N
CSID:2564224, http://www.chemspider.com/Chemical-Structure.2564224.html (accessed 23:57, Jul 7, 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): 439.83 (Adapted Stein & Brown method) Melting Pt (deg C): 184.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-008 (Modified Grain method) Subcooled liquid VP: 8.78E-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): 9.603 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1088 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.718E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -9.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.002 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3862 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9830 (recalcitrant) Biowin4 (Primary Survey Model) : 3.7092 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2088 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2454 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): 0.000117 Pa (8.78E-007 mm Hg) Log Koa (Koawin est ): 13.002 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0256 Octanol/air (Koa) model: 2.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.481 Mackay model : 0.672 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.2500 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 46.9100 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.901 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.736 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): 0.576 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.974E+004 Log Koc: 4.295 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 = 1.706 (BCF = 50.78) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 3.21E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.524E+008 hours (1.468E+007 days) Half-Life from Model Lake : 3.844E+009 hours (1.602E+008 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 1.45e-005 4.75 1000 Water 6.15 4.32e+003 1000 Soil 93.6 8.64e+003 1000 Sediment 0.236 3.89e+004 0 Persistence Time: 6.82e+003 hr
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