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Ethyl N-(3,4-dichlorobenzoyl)alaninate
CCOC(=O)C(C)NC(=O)c1ccc(c(c1)Cl)Cl
InChI=1S/C12H13Cl2NO3/c1-3-18-12(17)7(2)15-11(16)8-4-5-9(13)10(14)6-8/h4-7H,3H2,1-2H3,(H,15,16)
WHEVQYZMSHGANN-UHFFFAOYSA-N
CSID:2923988, http://www.chemspider.com/Chemical-Structure.2923988.html (accessed 22:41, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.92 (Adapted Stein & Brown method) Melting Pt (deg C): 160.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-007 (Modified Grain method) Subcooled liquid VP: 5.04E-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): 43.01 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 207.74 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.802E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -8.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.980 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6289 Biowin2 (Non-Linear Model) : 0.8359 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2308 (months ) Biowin4 (Primary Survey Model) : 3.5328 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3559 Biowin6 (MITI Non-Linear Model): 0.0973 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9498 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): 0.000672 Pa (5.04E-006 mm Hg) Log Koa (Koawin est ): 10.980 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00446 Octanol/air (Koa) model: 0.0234 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.139 Mackay model : 0.263 Octanol/air (Koa) model: 0.652 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.1598 E-12 cm3/molecule-sec Half-Life = 1.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.633 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.201 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 304.9 Log Koc: 2.484 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 = 1.566 (BCF = 36.78) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 2.23E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.472E+006 hours (1.863E+005 days) Half-Life from Model Lake : 4.879E+007 hours (2.033E+006 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 0.00137 25.3 1000 Water 11 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 0.24 1.3e+004 0 Persistence Time: 2.65e+003 hr
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