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- Double-bond stereo
3-[(2E)-2-Butenoylamino]-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide
Fc1ccc(cc1F)NC(=O)c3oc2ccccc2c3NC(=O)/C=C/C
InChI=1S/C19H14F2N2O3/c1-2-5-16(24)23-17-12-6-3-4-7-15(12)26-18(17)19(25)22-11-8-9-13(20)14(21)10-11/h2-10H,1H3,(H,22,25)(H,23,24)/b5-2+
CNWMOTYCERJYMG-GORDUTHDSA-N
CSID:5820311, http://www.chemspider.com/Chemical-Structure.5820311.html (accessed 02:02, May 23, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.11 (Adapted Stein & Brown method) Melting Pt (deg C): 245.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-012 (Modified Grain method) Subcooled liquid VP: 4.41E-010 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): 5.044 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.97503 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.673E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -11.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6218 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4894 (recalcitrant) Biowin4 (Primary Survey Model) : 3.7714 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0104 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1943 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): 5.88E-008 Pa (4.41E-010 mm Hg) Log Koa (Koawin est ): 14.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 51 Octanol/air (Koa) model: 91.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.5490 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 166.2090 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.785 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.772 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.996E+004 Log Koc: 4.477 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 = 2.051 (BCF = 112.4) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 2.43E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.548E+009 hours (1.895E+008 days) Half-Life from Model Lake : 4.962E+010 hours (2.067E+009 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 0.00131 1.52 1000 Water 4.87 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.644 3.89e+004 0 Persistence Time: 7.22e+003 hr
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