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2,4-Dichloro-5-(methoxycarbonyl)phenyl 1-pyrrolidinecarboxylate
COC(=O)c1cc(c(cc1Cl)Cl)OC(=O)N2CCCC2
InChI=1S/C13H13Cl2NO4/c1-19-12(17)8-6-11(10(15)7-9(8)14)20-13(18)16-4-2-3-5-16/h6-7H,2-5H2,1H3
BPQXNPHLLKUBTL-UHFFFAOYSA-N
CSID:77923, http://www.chemspider.com/Chemical-Structure.77923.html (accessed 16:28, May 2, 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) = 3.32 Log Kow (Exper. database match) = 3.95 Exper. Ref: Nandihalli,UB et al. (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.71 (Adapted Stein & Brown method) Melting Pt (deg C): 113.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.38E-006 (Modified Grain method) Subcooled liquid VP: 6.95E-005 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): 4.066 log Kow used: 3.95 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.658E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (exp database) Log Kaw used: -8.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.051 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4850 Biowin2 (Non-Linear Model) : 0.3891 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1764 (months ) Biowin4 (Primary Survey Model) : 3.4806 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1740 Biowin6 (MITI Non-Linear Model): 0.0462 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5471 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): 0.00927 Pa (6.95E-005 mm Hg) Log Koa (Koawin est ): 12.051 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000324 Octanol/air (Koa) model: 0.276 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0116 Mackay model : 0.0252 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.9827 E-12 cm3/molecule-sec Half-Life = 0.669 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.031 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0184 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 134.3 Log Koc: 2.128 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.668 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.342 (BCF = 219.5) log Kow used: 3.95 (expkow database) Volatilization from Water: Henry LC: 1.94E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.383E+006 hours (2.243E+005 days) Half-Life from Model Lake : 5.873E+007 hours (2.447E+006 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 0.000917 16.1 1000 Water 8.57 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.27 1.3e+004 0 Persistence Time: 2.91e+003 hr
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