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- Charge
- 1 of 1 defined stereocentres
(2S)-(4-Methylphenyl)(phenyl)acetate
O=C([O-])[C@@H](c1ccccc1)c2ccc(cc2)C
InChI=1S/C15H14O2/c1-11-7-9-13(10-8-11)14(15(16)17)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,16,17)/p-1/t14-/m0/s1
JYDAJZSDPZCZSG-AWEZNQCLSA-M
CSID:5361063, http://www.chemspider.com/Chemical-Structure.5361063.html (accessed 08:27, Jun 16, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.30 (Adapted Stein & Brown method) Melting Pt (deg C): 125.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-006 (Modified Grain method) Subcooled liquid VP: 4.58E-005 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): 65.37 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.598 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 : 3.94E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.068E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -6.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9499 Biowin2 (Non-Linear Model) : 0.9675 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9360 (weeks ) Biowin4 (Primary Survey Model) : 3.7747 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3258 Biowin6 (MITI Non-Linear Model): 0.2277 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0710 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): 0.00611 Pa (4.58E-005 mm Hg) Log Koa (Koawin est ): 10.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000491 Octanol/air (Koa) model: 0.00621 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0174 Mackay model : 0.0378 Octanol/air (Koa) model: 0.332 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.8624 E-12 cm3/molecule-sec Half-Life = 0.832 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.979 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0276 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1669 Log Koc: 3.223 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: 3.61 (estimated) Volatilization from Water: Henry LC: 3.94E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.235E+005 hours (9314 days) Half-Life from Model Lake : 2.439E+006 hours (1.016E+005 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 0.0662 20 1000 Water 16.4 360 1000 Soil 82.6 720 1000 Sediment 0.911 3.24e+003 0 Persistence Time: 766 hr
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