Try beta.chemspider
Methyl hydroxy(diphenyl)acetate
COC(=O)C(c1ccccc1)(c2ccccc2)O
InChI=1S/C15H14O3/c1-18-14(16)15(17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,17H,1H3
LJFIHTFNTGQZJL-UHFFFAOYSA-N
CSID:59546, http://www.chemspider.com/Chemical-Structure.59546.html (accessed 05:16, May 8, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.32 (Adapted Stein & Brown method) Melting Pt (deg C): 110.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-006 (Modified Grain method) MP (exp database): 75.8 deg C Subcooled liquid VP: 3.92E-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): 1088 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 715.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.780E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -5.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8786 Biowin2 (Non-Linear Model) : 0.9960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6359 (weeks-months) Biowin4 (Primary Survey Model) : 3.5835 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4853 Biowin6 (MITI Non-Linear Model): 0.4007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0762 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): 0.000523 Pa (3.92E-006 mm Hg) Log Koa (Koawin est ): 7.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00574 Octanol/air (Koa) model: 5.47E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.172 Mackay model : 0.315 Octanol/air (Koa) model: 0.000437 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.9491 E-12 cm3/molecule-sec Half-Life = 1.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.342 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.243 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 261.1 Log Koc: 2.417 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-004 L/mol-sec Kb Half-Life at pH 8: 77.391 years Kb Half-Life at pH 7: 773.912 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.004 (BCF = 10.09) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 1.78E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5121 hours (213.4 days) Half-Life from Model Lake : 5.6E+004 hours (2333 days) Removal In Wastewater Treatment: Total removal: 2.50 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.645 28.7 1000 Water 23.9 900 1000 Soil 75.3 1.8e+003 1000 Sediment 0.121 8.1e+003 0 Persistence Time: 1.07e+003 hr
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