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1-(4-Chlorophenyl)-2-oxo-2-phenylethyl N-(2-furoyl)glycylglycinate
c1ccc(cc1)C(=O)C(c2ccc(cc2)Cl)OC(=O)CNC(=O)CNC(=O)c3ccco3
InChI=1S/C23H19ClN2O6/c24-17-10-8-16(9-11-17)22(21(29)15-5-2-1-3-6-15)32-20(28)14-25-19(27)13-26-23(30)18-7-4-12-31-18/h1-12,22H,13-14H2,(H,25,27)(H,26,30)
LDUVVAIPRODZKM-UHFFFAOYSA-N
CSID:3095364, http://www.chemspider.com/Chemical-Structure.3095364.html (accessed 21:16, May 21, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.89 (Adapted Stein & Brown method) Melting Pt (deg C): 291.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-015 (Modified Grain method) Subcooled liquid VP: 1.13E-012 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): 29.54 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 636.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.492E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -14.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.212 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0780 Biowin2 (Non-Linear Model) : 0.9952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0187 (months ) Biowin4 (Primary Survey Model) : 3.6486 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2675 Biowin6 (MITI Non-Linear Model): 0.0388 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7639 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): 1.51E-010 Pa (1.13E-012 mm Hg) Log Koa (Koawin est ): 16.212 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E+004 Octanol/air (Koa) model: 4E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.7346 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.223 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.034E+004 Log Koc: 4.014 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.068E-001 L/mol-sec Kb Half-Life at pH 8: 75.107 days Kb Half-Life at pH 7: 2.056 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.032 (BCF = 0.9279) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 1.37E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.115E+012 hours (3.798E+011 days) Half-Life from Model Lake : 9.943E+013 hours (4.143E+012 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.00168 4.45 1000 Water 24.1 1.44e+003 1000 Soil 75.8 2.88e+003 1000 Sediment 0.0908 1.3e+004 0 Persistence Time: 1.84e+003 hr
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