Ethyl 2-[(2-phenylbutanoyl)amino]benzoate
CCC(c1ccccc1)C(=O)Nc2ccccc2C(=O)OCC
InChI=1S/C19H21NO3/c1-3-15(14-10-6-5-7-11-14)18(21)20-17-13-9-8-12-16(17)19(22)23-4-2/h5-13,15H,3-4H2,1-2H3,(H,20,21)
GLXOPPIXYVUGTB-UHFFFAOYSA-N
CSID:2161141, http://www.chemspider.com/Chemical-Structure.2161141.html (accessed 20:40, Sep 25, 2023)
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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.29 (Adapted Stein & Brown method) Melting Pt (deg C): 194.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-009 (Modified Grain method) Subcooled liquid VP: 1.82E-007 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): 0.7858 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8692 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.51E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.559E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -9.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1664 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5442 (weeks-months) Biowin4 (Primary Survey Model) : 3.7692 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4200 Biowin6 (MITI Non-Linear Model): 0.2911 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3892 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): 2.43E-005 Pa (1.82E-007 mm Hg) Log Koa (Koawin est ): 14.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.124 Octanol/air (Koa) model: 54.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.817 Mackay model : 0.908 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.9010 E-12 cm3/molecule-sec Half-Life = 0.673 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.072 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4620 Log Koc: 3.665 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.021 (BCF = 1050) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 7.51E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.376E+008 hours (5.732E+006 days) Half-Life from Model Lake : 1.501E+009 hours (6.253E+007 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 0.00035 16.1 1000 Water 8.9 900 1000 Soil 77.1 1.8e+003 1000 Sediment 14 8.1e+003 0 Persistence Time: 2.13e+003 hr
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