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2-Phenylethyl 3-hydroxypropanoate
c1ccc(cc1)CCOC(=O)CCO
InChI=1S/C11H14O3/c12-8-6-11(13)14-9-7-10-4-2-1-3-5-10/h1-5,12H,6-9H2
ASEYDOIBHUMWAV-UHFFFAOYSA-N
CSID:74359, http://www.chemspider.com/Chemical-Structure.74359.html (accessed 22:01, 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) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.91 (Adapted Stein & Brown method) Melting Pt (deg C): 69.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-005 (Modified Grain method) Subcooled liquid VP: 6.69E-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): 6537 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5352.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.12E-010 atm-m3/mole Group Method: 5.35E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.009E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (KowWin est) Log Kaw used: -7.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1707 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0173 (weeks ) Biowin4 (Primary Survey Model) : 3.8623 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7728 Biowin6 (MITI Non-Linear Model): 0.8941 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8379 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00892 Pa (6.69E-005 mm Hg) Log Koa (Koawin est ): 9.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000336 Octanol/air (Koa) model: 0.000262 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.012 Mackay model : 0.0262 Octanol/air (Koa) model: 0.0205 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.3490 E-12 cm3/molecule-sec Half-Life = 0.866 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.394 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0191 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.58 Log Koc: 1.425 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.258E-001 L/mol-sec Kb Half-Life at pH 8: 63.780 days Kb Half-Life at pH 7: 1.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.119 (BCF = 0.7598) log Kow used: 1.60 (estimated) Volatilization from Water: Henry LC: 5.35E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.525E+007 hours (6.355E+005 days) Half-Life from Model Lake : 1.664E+008 hours (6.933E+006 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.00111 20.8 1000 Water 27.8 360 1000 Soil 72.1 720 1000 Sediment 0.07 3.24e+003 0 Persistence Time: 663 hr
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