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2-Benzoyl-3-(4-biphenylyl)acrylonitrile
c1ccc(cc1)c2ccc(cc2)C=C(C#N)C(=O)c3ccccc3
InChI=1S/C22H15NO/c23-16-21(22(24)20-9-5-2-6-10-20)15-17-11-13-19(14-12-17)18-7-3-1-4-8-18/h1-15H
BQUHKIWKXUADCA-UHFFFAOYSA-N
CSID:326272, http://www.chemspider.com/Chemical-Structure.326272.html (accessed 13:21, Apr 25, 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) = 6.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.93 (Adapted Stein & Brown method) Melting Pt (deg C): 186.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-009 (Modified Grain method) Subcooled liquid VP: 6.59E-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): 0.01014 log Kow used: 6.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.90221 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.96E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.500E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.75 (KowWin est) Log Kaw used: -8.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.541 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1703 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4547 (weeks-months) Biowin4 (Primary Survey Model) : 3.3238 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1024 Biowin6 (MITI Non-Linear Model): 0.0259 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5290 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): 8.79E-006 Pa (6.59E-008 mm Hg) Log Koa (Koawin est ): 15.541 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.341 Octanol/air (Koa) model: 853 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.925 Mackay model : 0.965 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.2158 E-12 cm3/molecule-sec Half-Life = 0.809 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.712 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.212E+004 Log Koc: 4.914 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 = 3.656 (BCF = 4533) log Kow used: 6.75 (estimated) Volatilization from Water: Henry LC: 3.96E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.601E+007 hours (1.084E+006 days) Half-Life from Model Lake : 2.837E+008 hours (1.182E+007 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.92 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 0.0024 18.1 1000 Water 1.94 900 1000 Soil 41.8 1.8e+003 1000 Sediment 56.3 8.1e+003 0 Persistence Time: 3.91e+003 hr
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