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- Double-bond stereo
(2E)-2-(4-Bromophenyl)-3-(5-methyl-2-furyl)acrylonitrile
Cc1ccc(o1)/C=C(/C#N)\c2ccc(cc2)Br
InChI=1S/C14H10BrNO/c1-10-2-7-14(17-10)8-12(9-16)11-3-5-13(15)6-4-11/h2-8H,1H3/b12-8-
QSKRMUILCQQEPA-WQLSENKSSA-N
CSID:4674258, http://www.chemspider.com/Chemical-Structure.4674258.html (accessed 23:19, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.58 (Adapted Stein & Brown method) Melting Pt (deg C): 125.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-006 (Modified Grain method) Subcooled liquid VP: 3.42E-005 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): 1.341 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.312 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 : 1.21E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.585E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -5.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.716 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8617 Biowin2 (Non-Linear Model) : 0.9213 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2692 (weeks-months) Biowin4 (Primary Survey Model) : 3.1448 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1903 Biowin6 (MITI Non-Linear Model): 0.0474 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1818 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): 0.00456 Pa (3.42E-005 mm Hg) Log Koa (Koawin est ): 9.716 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000658 Octanol/air (Koa) model: 0.00128 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0232 Mackay model : 0.05 Octanol/air (Koa) model: 0.0927 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.5959 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.120 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): 0.0366 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.794E+004 Log Koc: 4.254 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 = 2.695 (BCF = 495.7) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 1.21E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8215 hours (342.3 days) Half-Life from Model Lake : 8.977E+004 hours (3740 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.0742 2.03 1000 Water 15.2 900 1000 Soil 75.4 1.8e+003 1000 Sediment 9.29 8.1e+003 0 Persistence Time: 1.2e+003 hr
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