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Ethyl N-benzoyl-N-(3,4-dichlorophenyl)alaninate
CCOC(=O)C(C)N(c1ccc(c(c1)Cl)Cl)C(=O)c2ccccc2
InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
SLCGUGMPSUYJAY-UHFFFAOYSA-N
CSID:28825, http://www.chemspider.com/Chemical-Structure.28825.html (accessed 22:58, Apr 23, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.56 (Adapted Stein & Brown method) Melting Pt (deg C): 180.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-008 (Modified Grain method) Subcooled liquid VP: 4.24E-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): 1.125 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 20 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0618 mg/L Wat Sol (Exper. database match) = 20.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.412E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -7.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7208 Biowin2 (Non-Linear Model) : 0.9127 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0846 (months ) Biowin4 (Primary Survey Model) : 3.4279 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1706 Biowin6 (MITI Non-Linear Model): 0.0214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2087 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): 5.65E-005 Pa (4.24E-007 mm Hg) Log Koa (Koawin est ): 11.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0531 Octanol/air (Koa) model: 0.0973 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.657 Mackay model : 0.809 Octanol/air (Koa) model: 0.886 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.6224 E-12 cm3/molecule-sec Half-Life = 1.240 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.886 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.733 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2006 Log Koc: 3.302 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec Kb Half-Life at pH 8: 183.520 days Kb Half-Life at pH 7: 5.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.584 (BCF = 383.9) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 1.15E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.743E+005 hours (4.06E+004 days) Half-Life from Model Lake : 1.063E+007 hours (4.429E+005 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.0173 29.8 1000 Water 8.25 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 4.74 1.3e+004 0 Persistence Time: 2.93e+003 hr
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