Methyl 3-{[(2,4-dichlorophenoxy)acetyl]amino}benzoate
COC(=O)c1cccc(c1)NC(=O)COc2ccc(cc2Cl)Cl
InChI=1S/C16H13Cl2NO4/c1-22-16(21)10-3-2-4-12(7-10)19-15(20)9-23-14-6-5-11(17)8-13(14)18/h2-8H,9H2,1H3,(H,19,20)
FNDIBBDDOBYHLO-UHFFFAOYSA-N
CSID:947444, http://www.chemspider.com/Chemical-Structure.947444.html (accessed 23:08, Mar 28, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.91 (Adapted Stein & Brown method) Melting Pt (deg C): 207.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.09E-010 (Modified Grain method) Subcooled liquid VP: 5.23E-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): 1.131 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.9913 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.69E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.509E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -10.563 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.913 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7303 Biowin2 (Non-Linear Model) : 0.9511 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0311 (months ) Biowin4 (Primary Survey Model) : 3.5176 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4437 Biowin6 (MITI Non-Linear Model): 0.1004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9081 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): 6.97E-006 Pa (5.23E-008 mm Hg) Log Koa (Koawin est ): 14.913 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.43 Octanol/air (Koa) model: 201 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.94 Mackay model : 0.972 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.0701 E-12 cm3/molecule-sec Half-Life = 1.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.151 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 845.3 Log Koc: 2.927 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.104E-001 L/mol-sec Kb Half-Life at pH 8: 72.691 days Kb Half-Life at pH 7: 1.990 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.648 (BCF = 444.6) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 6.69E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.647E+009 hours (6.863E+007 days) Half-Life from Model Lake : 1.797E+010 hours (7.487E+008 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 7.29e-005 28.3 1000 Water 7.97 1.44e+003 1000 Soil 86.5 2.88e+003 1000 Sediment 5.54 1.3e+004 0 Persistence Time: 3.03e+003 hr
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