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- Double-bond stereo
3-[(E)-2-Phenylvinyl]benzonitrile
c1ccc(cc1)/C=C/c2cccc(c2)C#N
InChI=1S/C15H11N/c16-12-15-8-4-7-14(11-15)10-9-13-5-2-1-3-6-13/h1-11H/b10-9+
CWLWKFGHSCEUQB-MDZDMXLPSA-N
CSID:4525185, http://www.chemspider.com/Chemical-Structure.4525185.html (accessed 02:46, Jul 4, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.15 (Adapted Stein & Brown method) Melting Pt (deg C): 99.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-005 (Modified Grain method) Subcooled liquid VP: 0.000182 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): 7.451 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.73151 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-006 atm-m3/mole Group Method: 4.06E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.251E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -4.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.379 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0849 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6852 (weeks-months) Biowin4 (Primary Survey Model) : 3.4913 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2595 Biowin6 (MITI Non-Linear Model): 0.1163 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0483 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): 0.0243 Pa (0.000182 mm Hg) Log Koa (Koawin est ): 8.379 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000124 Octanol/air (Koa) model: 5.87E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00445 Mackay model : 0.00979 Octanol/air (Koa) model: 0.00468 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.5568 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 66.1568 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.192 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.940 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00712 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.235E+004 Log Koc: 4.092 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 = 2.435 (BCF = 272.2) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 4.06E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2068 hours (86.15 days) Half-Life from Model Lake : 2.267E+004 hours (944.8 days) Removal In Wastewater Treatment: Total removal: 33.37 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0612 1.46 1000 Water 16.8 900 1000 Soil 78.5 1.8e+003 1000 Sediment 4.67 8.1e+003 0 Persistence Time: 1.11e+003 hr
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