2-{[2-(4-Chlorophenyl)ethyl]amino}-2-oxoethyl 3,4-dimethoxybenzoate
COc1ccc(cc1OC)C(=O)OCC(=O)NCCc2ccc(cc2)Cl
InChI=1S/C19H20ClNO5/c1-24-16-8-5-14(11-17(16)25-2)19(23)26-12-18(22)21-10-9-13-3-6-15(20)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H,21,22)
GJEAFPWGDQFRCN-UHFFFAOYSA-N
CSID:1926933, http://www.chemspider.com/Chemical-Structure.1926933.html (accessed 20:11, Apr 19, 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) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.08 (Adapted Stein & Brown method) Melting Pt (deg C): 220.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.23E-011 (Modified Grain method) Subcooled liquid VP: 1.01E-008 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): 6.529 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.566 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.267E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -12.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.321 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0881 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0525 (months ) Biowin4 (Primary Survey Model) : 3.6574 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5566 Biowin6 (MITI Non-Linear Model): 0.2671 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5031 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): 1.35E-006 Pa (1.01E-008 mm Hg) Log Koa (Koawin est ): 15.321 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23 Octanol/air (Koa) model: 514 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.8232 E-12 cm3/molecule-sec Half-Life = 0.490 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.881 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5681 Log Koc: 3.754 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.740E-001 L/mol-sec Kb Half-Life at pH 8: 46.098 days Kb Half-Life at pH 7: 1.262 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.832 (BCF = 67.87) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 2.28E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.991E+010 hours (2.08E+009 days) Half-Life from Model Lake : 5.445E+011 hours (2.269E+010 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.91 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 1.43e-005 11.8 1000 Water 9.66 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.491 1.3e+004 0 Persistence Time: 2.78e+003 hr
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