2-{[2-(Ethylamino)-2-oxoethyl]amino}-2-oxoethyl 2,3,6-trichlorobenzoate
Clc1c(C(=O)OCC(=O)NCC(=O)NCC)c(Cl)ccc1Cl
InChI=1S/C13H13Cl3N2O4/c1-2-17-9(19)5-18-10(20)6-22-13(21)11-7(14)3-4-8(15)12(11)16/h3-4H,2,5-6H2,1H3,(H,17,19)(H,18,20)
CKINDDCYBYSLSC-UHFFFAOYSA-N
CSID:6570146, http://www.chemspider.com/Chemical-Structure.6570146.html (accessed 03:18, Apr 20, 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.45 (Adapted Stein & Brown method) Melting Pt (deg C): 232.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-011 (Modified Grain method) Subcooled liquid VP: 2.28E-009 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): 43.6 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11860 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.67E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.476E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -10.719 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6198 Biowin2 (Non-Linear Model) : 0.7693 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7988 (months ) Biowin4 (Primary Survey Model) : 3.4612 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3991 Biowin6 (MITI Non-Linear Model): 0.0484 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5271 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): 3.04E-007 Pa (2.28E-009 mm Hg) Log Koa (Koawin est ): 13.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87 Octanol/air (Koa) model: 3.23 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.0806 E-12 cm3/molecule-sec Half-Life = 0.561 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.727 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 898.5 Log Koc: 2.954 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.554E-001 L/mol-sec Kb Half-Life at pH 8: 14.444 days Kb Half-Life at pH 7: 144.438 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.144 (BCF = 13.95) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 4.67E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.404E+009 hours (1.002E+008 days) Half-Life from Model Lake : 2.622E+010 hours (1.093E+009 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 0.00167 13.5 1000 Water 16 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 0.114 1.3e+004 0 Persistence Time: 2.27e+003 hr
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