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- Double-bond stereo
(2E)-3-[5-(2-Bromophenyl)-2-furyl]-2-(3,4-dimethoxyphenyl)acrylonitrile
COc1ccc(cc1OC)/C(=C\c2ccc(o2)c3ccccc3Br)/C#N
InChI=1S/C21H16BrNO3/c1-24-20-9-7-14(12-21(20)25-2)15(13-23)11-16-8-10-19(26-16)17-5-3-4-6-18(17)22/h3-12H,1-2H3/b15-11-
AUAMERPDWZYJTN-PTNGSMBKSA-N
CSID:1274746, http://www.chemspider.com/Chemical-Structure.1274746.html (accessed 02:46, Jul 6, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.52 (Adapted Stein & Brown method) Melting Pt (deg C): 216.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-010 (Modified Grain method) Subcooled liquid VP: 1.67E-008 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): 0.04527 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.049092 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.813E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -8.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0127 Biowin2 (Non-Linear Model) : 0.9905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9579 (months ) Biowin4 (Primary Survey Model) : 3.1913 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2015 Biowin6 (MITI Non-Linear Model): 0.0221 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1006 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): 2.23E-006 Pa (1.67E-008 mm Hg) Log Koa (Koawin est ): 14.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35 Octanol/air (Koa) model: 37.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.7586 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.551 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.260000 E-17 cm3/molecule-sec Half-Life = 0.910 Days (at 7E11 mol/cm3) Half-Life = 21.829 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.209E+005 Log Koc: 5.344 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 = 3.359 (BCF = 2284) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 2.95E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.02E+007 hours (1.675E+006 days) Half-Life from Model Lake : 4.385E+008 hours (1.827E+007 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 0.00668 2.72 1000 Water 5.3 1.44e+003 1000 Soil 66 2.88e+003 1000 Sediment 28.7 1.3e+004 0 Persistence Time: 3.62e+003 hr
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