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2-Oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethyl 3-[(4-fluorophenyl)sulfanyl]propanoate
FC(F)(F)c1ccccc1NC(=O)COC(=O)CCSc2ccc(F)cc2
InChI=1S/C18H15F4NO3S/c19-12-5-7-13(8-6-12)27-10-9-17(25)26-11-16(24)23-15-4-2-1-3-14(15)18(20,21)22/h1-8H,9-11H2,(H,23,24)
ICJCPJRFNBHZEM-UHFFFAOYSA-N
CSID:5965714, http://www.chemspider.com/Chemical-Structure.5965714.html (accessed 15:27, Jun 14, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.08 (Adapted Stein & Brown method) Melting Pt (deg C): 205.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.99E-010 (Modified Grain method) Subcooled liquid VP: 6.53E-008 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): 1.169 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15714 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.610E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -9.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.903 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3896 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4783 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4421 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2719 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2454 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): 8.71E-006 Pa (6.53E-008 mm Hg) Log Koa (Koawin est ): 13.903 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.345 Octanol/air (Koa) model: 19.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.1765 E-12 cm3/molecule-sec Half-Life = 0.623 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.473 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.216E+004 Log Koc: 4.507 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.507E-001 L/mol-sec Kb Half-Life at pH 8: 31.995 days Kb Half-Life at pH 7: 319.950 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.374 (BCF = 236.8) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 2.99E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.923E+008 hours (1.635E+007 days) Half-Life from Model Lake : 4.28E+009 hours (1.783E+008 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 9.76e-005 14.9 1000 Water 4.06 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 1.7 3.89e+004 0 Persistence Time: 8.1e+003 hr
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