Try beta.chemspider
Ethyl 3-phenylpropanoate
CCOC(=O)CCc1ccccc1
InChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
JAGZUIGGHGTFHO-UHFFFAOYSA-N
CSID:15409, http://www.chemspider.com/Chemical-Structure.15409.html (accessed 08:00, 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) = 3.06 Log Kow (Exper. database match) = 2.73 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.15 (Adapted Stein & Brown method) Melting Pt (deg C): 21.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0316 (Mean VP of Antoine & Grain methods) BP (exp database): 247.2 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 261.8 log Kow used: 2.73 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 220 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 84.014 mg/L Wat Sol (Exper. database match) = 220.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-005 atm-m3/mole Group Method: 4.66E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.831E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (exp database) Log Kaw used: -2.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0196 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8927 (weeks ) Biowin4 (Primary Survey Model) : 3.7559 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6103 Biowin6 (MITI Non-Linear Model): 0.7651 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5996 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): 4.09 Pa (0.0307 mm Hg) Log Koa (Koawin est ): 5.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.33E-007 Octanol/air (Koa) model: 1.29E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.65E-005 Mackay model : 5.86E-005 Octanol/air (Koa) model: 1.04E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.0117 E-12 cm3/molecule-sec Half-Life = 1.335 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.021 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.26E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 476.5 Log Koc: 2.678 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.043E-002 L/mol-sec Kb Half-Life at pH 8: 99.743 days Kb Half-Life at pH 7: 2.731 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.402 (BCF = 25.24) log Kow used: 2.73 (expkow database) Volatilization from Water: Henry LC: 4.66E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 169.1 hours (7.046 days) Half-Life from Model Lake : 1957 hours (81.53 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.83 percent Total to Air: 0.26 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.26 32 1000 Water 25.7 360 1000 Soil 71.8 720 1000 Sediment 0.263 3.24e+003 0 Persistence Time: 463 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight