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Ethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CCOC(=O)CC(=O)c1ccc(cc1)C(F)(F)F
InChI=1S/C12H11F3O3/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3
HVHVSJPSNQIPEM-UHFFFAOYSA-N
CSID:2041024, http://www.chemspider.com/Chemical-Structure.2041024.html (accessed 00:03, Apr 27, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 288.93 (Adapted Stein & Brown method) Melting Pt (deg C): 71.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00129 (Modified Grain method) Subcooled liquid VP: 0.00351 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): 109.2 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 78.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.045E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -4.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.629 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2843 Biowin2 (Non-Linear Model) : 0.0613 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2289 (months ) Biowin4 (Primary Survey Model) : 3.4047 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5837 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2067 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): 0.468 Pa (0.00351 mm Hg) Log Koa (Koawin est ): 7.629 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.41E-006 Octanol/air (Koa) model: 1.04E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000231 Mackay model : 0.000513 Octanol/air (Koa) model: 0.000835 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.1478 E-12 cm3/molecule-sec Half-Life = 4.980 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 59.759 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000372 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 317.8 Log Koc: 2.502 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.388E-001 L/mol-sec Kb Half-Life at pH 8: 14.890 days Kb Half-Life at pH 7: 148.896 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.515 (BCF = 3.27) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 2.69E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3513 hours (146.4 days) Half-Life from Model Lake : 3.845E+004 hours (1602 days) Removal In Wastewater Treatment: Total removal: 3.70 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.736 120 1000 Water 16 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 0.192 1.3e+004 0 Persistence Time: 1.81e+003 hr
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