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- Charge
- 1 of 1 defined stereocentres
(2R)-2-(3-Benzoylphenyl)propanoate
O=C([O-])[C@@H](c1cc(ccc1)C(=O)c2ccccc2)C
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/p-1/t11-/m1/s1
DKYWVDODHFEZIM-LLVKDONJSA-M
CSID:5294195, http://www.chemspider.com/Chemical-Structure.5294195.html (accessed 23:34, May 9, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.00 Log Kow (Exper. database match) = 3.12 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.57 (Adapted Stein & Brown method) Melting Pt (deg C): 149.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-006 (Modified Grain method) MP (exp database): 94 deg C Subcooled liquid VP: 6.81E-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): 120.4 log Kow used: 3.12 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 51 mg/L (22 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 256.06 mg/L Wat Sol (Exper. database match) = 51.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.057E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (exp database) Log Kaw used: -9.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8888 Biowin2 (Non-Linear Model) : 0.8770 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9265 (weeks ) Biowin4 (Primary Survey Model) : 3.7806 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3192 Biowin6 (MITI Non-Linear Model): 0.1848 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1707 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): 0.000908 Pa (6.81E-006 mm Hg) Log Koa (Koawin est ): 12.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0033 Octanol/air (Koa) model: 0.373 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.107 Mackay model : 0.209 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.0587 E-12 cm3/molecule-sec Half-Life = 1.765 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.185 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 287.8 Log Koc: 2.459 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: 3.12 (expkow database) Volatilization from Water: Henry LC: 2.12E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.404E+007 hours (1.835E+006 days) Half-Life from Model Lake : 4.804E+008 hours (2.002E+007 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 0.000386 42.4 1000 Water 16.6 360 1000 Soil 83 720 1000 Sediment 0.349 3.24e+003 0 Persistence Time: 777 hr
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