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Ethyl 2-(4-fluorophenyl)-3-[4-(methylsulfanyl)phenyl]-3-oxopropanoate
Fc1ccc(cc1)C(C(=O)c2ccc(SC)cc2)C(=O)OCC
InChI=1S/C18H17FO3S/c1-3-22-18(21)16(12-4-8-14(19)9-5-12)17(20)13-6-10-15(23-2)11-7-13/h4-11,16H,3H2,1-2H3
WENQWFWBKPXJGW-UHFFFAOYSA-N
CSID:9431055, http://www.chemspider.com/Chemical-Structure.9431055.html (accessed 04:58, Jul 6, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.70 (Adapted Stein & Brown method) Melting Pt (deg C): 147.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-007 (Modified Grain method) Subcooled liquid VP: 4.08E-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): 2.299 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2442 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.51E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.375E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -8.459 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0150 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1006 (months ) Biowin4 (Primary Survey Model) : 3.5198 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3084 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3619 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): 0.000544 Pa (4.08E-006 mm Hg) Log Koa (Koawin est ): 12.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00551 Octanol/air (Koa) model: 0.975 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.166 Mackay model : 0.306 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.5720 E-12 cm3/molecule-sec Half-Life = 0.609 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.304 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.236 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8886 Log Koc: 3.949 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.999E-003 L/mol-sec Kb Half-Life at pH 8: 2.441 years Kb Half-Life at pH 7: 24.406 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.648 (BCF = 44.51) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 8.51E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.254E+007 hours (5.226E+005 days) Half-Life from Model Lake : 1.368E+008 hours (5.701E+006 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.000485 14.6 1000 Water 8.31 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 3.5 1.3e+004 0 Persistence Time: 2.96e+003 hr
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