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Ethyl 3-hydroxy-3,3-diphenylpropanoate
CCOC(=O)CC(c1ccccc1)(c2ccccc2)O
InChI=1S/C17H18O3/c1-2-20-16(18)13-17(19,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,19H,2,13H2,1H3
CPOPSLBZVNIING-UHFFFAOYSA-N
CSID:196704, http://www.chemspider.com/Chemical-Structure.196704.html (accessed 15:52, May 11, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.53 (Adapted Stein & Brown method) Melting Pt (deg C): 126.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.1E-008 (Modified Grain method) Subcooled liquid VP: 8.38E-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): 110 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 67.335 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 : 7.36E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.619E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -8.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8653 Biowin2 (Non-Linear Model) : 0.9941 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5739 (weeks-months) Biowin4 (Primary Survey Model) : 3.5430 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5007 Biowin6 (MITI Non-Linear Model): 0.4125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1282 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): 0.000112 Pa (8.38E-007 mm Hg) Log Koa (Koawin est ): 11.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0268 Octanol/air (Koa) model: 0.126 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.492 Mackay model : 0.682 Octanol/air (Koa) model: 0.91 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.4935 E-12 cm3/molecule-sec Half-Life = 0.931 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.167 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.587 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 859.4 Log Koc: 2.934 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.825E-003 L/mol-sec Kb Half-Life at pH 8: 5.742 years Kb Half-Life at pH 7: 57.424 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.760 (BCF = 57.56) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 7.36E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.308E+007 hours (5.45E+005 days) Half-Life from Model Lake : 1.427E+008 hours (5.945E+006 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 0.00116 22.3 1000 Water 12.2 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.429 8.1e+003 0 Persistence Time: 1.81e+003 hr
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