Try beta.chemspider
2-[(2,4-Dimethoxyphenyl)amino]-2-oxoethyl 3,4-dichlorobenzoate
Clc2ccc(C(=O)OCC(=O)Nc1ccc(OC)cc1OC)cc2Cl
InChI=1S/C17H15Cl2NO5/c1-23-11-4-6-14(15(8-11)24-2)20-16(21)9-25-17(22)10-3-5-12(18)13(19)7-10/h3-8H,9H2,1-2H3,(H,20,21)
MPEJBYBSSDQNKF-UHFFFAOYSA-N
CSID:5827374, http://www.chemspider.com/Chemical-Structure.5827374.html (accessed 05:40, Jul 9, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.57 (Adapted Stein & Brown method) Melting Pt (deg C): 218.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-010 (Modified Grain method) Subcooled liquid VP: 1.32E-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): 4.066 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5687 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.96E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.417E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -11.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8479 Biowin2 (Non-Linear Model) : 0.9917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9067 (months ) Biowin4 (Primary Survey Model) : 3.5514 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5418 Biowin6 (MITI Non-Linear Model): 0.1373 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7142 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): 1.76E-006 Pa (1.32E-008 mm Hg) Log Koa (Koawin est ): 15.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7 Octanol/air (Koa) model: 458 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.9718 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.011 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 614.2 Log Koc: 2.788 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.773E+000 L/mol-sec Kb Half-Life at pH 8: 4.526 days Kb Half-Life at pH 7: 45.257 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.982 (BCF = 95.89) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 3.96E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.898E+010 hours (1.208E+009 days) Half-Life from Model Lake : 3.162E+011 hours (1.317E+010 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 1.86e-005 2.02 1000 Water 9.24 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.756 1.3e+004 0 Persistence Time: 2.82e+003 hr
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