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4-(4-Benzylphenyl)-4-oxobutanoic acid
c1ccc(cc1)Cc2ccc(cc2)C(=O)CCC(=O)O
InChI=1S/C17H16O3/c18-16(10-11-17(19)20)15-8-6-14(7-9-15)12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)
MGWNKUFPLYQEQS-UHFFFAOYSA-N
CSID:226805, http://www.chemspider.com/Chemical-Structure.226805.html (accessed 14:32, Apr 23, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.16 (Adapted Stein & Brown method) Melting Pt (deg C): 163.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.1E-008 (Modified Grain method) Subcooled liquid VP: 2.39E-006 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): 53.37 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.302 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.63E-012 atm-m3/mole Group Method: 2.68E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.020E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -9.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8821 Biowin2 (Non-Linear Model) : 0.8538 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8955 (weeks ) Biowin4 (Primary Survey Model) : 3.7603 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3299 Biowin6 (MITI Non-Linear Model): 0.1921 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0795 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): 0.000319 Pa (2.39E-006 mm Hg) Log Koa (Koawin est ): 12.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00941 Octanol/air (Koa) model: 1.91 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.254 Mackay model : 0.43 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.3094 E-12 cm3/molecule-sec Half-Life = 0.747 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.970 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.342 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 568.2 Log Koc: 2.754 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 = 0.500 (BCF = 3.162) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 2.68E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.578E+009 hours (1.491E+008 days) Half-Life from Model Lake : 3.904E+010 hours (1.627E+009 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 6.65e-006 17.9 1000 Water 16.2 360 1000 Soil 83.2 720 1000 Sediment 0.637 3.24e+003 0 Persistence Time: 784 hr
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