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- Double-bond stereo
(2E)-N-(4-Bromophenyl)-4-(3,4-difluorophenyl)-4-oxo-2-butenamide
Brc2ccc(NC(=O)\C=C\C(=O)c1ccc(F)c(F)c1)cc2
InChI=1S/C16H10BrF2NO2/c17-11-2-4-12(5-3-11)20-16(22)8-7-15(21)10-1-6-13(18)14(19)9-10/h1-9H,(H,20,22)/b8-7+
QGZBECCTPGBVHS-BQYQJAHWSA-N
CSID:7333277, http://www.chemspider.com/Chemical-Structure.7333277.html (accessed 22:28, Jul 28, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.90 (Adapted Stein & Brown method) Melting Pt (deg C): 196.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-009 (Modified Grain method) Subcooled liquid VP: 2.09E-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): 4.994 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60.967 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.193E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -11.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.728 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9401 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3634 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3761 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1386 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9387 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): 2.79E-005 Pa (2.09E-007 mm Hg) Log Koa (Koawin est ): 14.728 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.108 Octanol/air (Koa) model: 131 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.795 Mackay model : 0.896 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.8870 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 20.8180 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 6.454 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 6.165 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.846 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2214 Log Koc: 3.345 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 = 1.161 (BCF = 14.49) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 1.48E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.57E+009 hours (3.154E+008 days) Half-Life from Model Lake : 8.258E+010 hours (3.441E+009 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 1.73e-006 12.4 1000 Water 4.79 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.535 3.89e+004 0 Persistence Time: 7.59e+003 hr
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