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- Double-bond stereo
(2E)-N-(4-Bromo-2-chlorophenyl)-3-(2-furyl)acrylamide
c1cc(oc1)/C=C/C(=O)Nc2ccc(cc2Cl)Br
InChI=1S/C13H9BrClNO2/c14-9-3-5-12(11(15)8-9)16-13(17)6-4-10-2-1-7-18-10/h1-8H,(H,16,17)/b6-4+
RCFXHPVCEIZCQB-GQCTYLIASA-N
CSID:786095, http://www.chemspider.com/Chemical-Structure.786095.html (accessed 07:50, Apr 24, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.52 (Adapted Stein & Brown method) Melting Pt (deg C): 182.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-008 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 10.19 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.999 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.29E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.155E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -8.756 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.176 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5095 Biowin2 (Non-Linear Model) : 0.0672 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0807 (months ) Biowin4 (Primary Survey Model) : 3.2631 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1018 Biowin6 (MITI Non-Linear Model): 0.0188 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8537 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): 0.000159 Pa (1.19E-006 mm Hg) Log Koa (Koawin est ): 12.176 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0189 Octanol/air (Koa) model: 0.368 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.406 Mackay model : 0.602 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.3861 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 64.0461 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.091 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.004 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4300 Log Koc: 3.633 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 = 1.937 (BCF = 86.45) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 4.29E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.466E+007 hours (1.028E+006 days) Half-Life from Model Lake : 2.691E+008 hours (1.121E+007 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 0.000398 3.61 1000 Water 9.38 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.66 1.3e+004 0 Persistence Time: 2.8e+003 hr
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