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3'-(Benzyloxy)-4-biphenylcarbonitrile
c1ccc(cc1)COc2cccc(c2)c3ccc(cc3)C#N
InChI=1S/C20H15NO/c21-14-16-9-11-18(12-10-16)19-7-4-8-20(13-19)22-15-17-5-2-1-3-6-17/h1-13H,15H2
NAXZRXQUOBFIIH-UHFFFAOYSA-N
CSID:12929744, http://www.chemspider.com/Chemical-Structure.12929744.html (accessed 17:33, Apr 27, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.33 (Adapted Stein & Brown method) Melting Pt (deg C): 165.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-008 (Modified Grain method) Subcooled liquid VP: 9.03E-007 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): 0.363 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0094207 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-008 atm-m3/mole Group Method: 3.70E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.341E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -6.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.197 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1787 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4501 (weeks-months) Biowin4 (Primary Survey Model) : 3.4529 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1813 Biowin6 (MITI Non-Linear Model): 0.0619 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0156 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): 0.00012 Pa (9.03E-007 mm Hg) Log Koa (Koawin est ): 11.197 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0249 Octanol/air (Koa) model: 0.0386 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.474 Mackay model : 0.666 Octanol/air (Koa) model: 0.756 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.6651 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.320 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.57 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.061E+005 Log Koc: 5.026 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 = 3.221 (BCF = 1665) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 3.7E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.673E+004 hours (1114 days) Half-Life from Model Lake : 2.918E+005 hours (1.216E+004 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 0.119 6.64 1000 Water 9.65 900 1000 Soil 63.5 1.8e+003 1000 Sediment 26.8 8.1e+003 0 Persistence Time: 1.73e+003 hr
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