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2-[(4-Chloro-2-methylphenyl)amino]-2-oxoethyl 2,6-dimethoxybenzoate
Cc1cc(ccc1NC(=O)COC(=O)c2c(cccc2OC)OC)Cl
InChI=1S/C18H18ClNO5/c1-11-9-12(19)7-8-13(11)20-16(21)10-25-18(22)17-14(23-2)5-4-6-15(17)24-3/h4-9H,10H2,1-3H3,(H,20,21)
BXSZRDXPJCWAHR-UHFFFAOYSA-N
CSID:1006653, http://www.chemspider.com/Chemical-Structure.1006653.html (accessed 07:19, Apr 29, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.47 (Adapted Stein & Brown method) Melting Pt (deg C): 215.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-010 (Modified Grain method) Subcooled liquid VP: 2E-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): 6.563 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9582 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.89E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.371E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -11.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0947 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0835 (months ) Biowin4 (Primary Survey Model) : 3.6776 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6378 Biowin6 (MITI Non-Linear Model): 0.3269 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6837 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): 2.67E-006 Pa (2E-008 mm Hg) Log Koa (Koawin est ): 15.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13 Octanol/air (Koa) model: 250 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.0256 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.528 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 627 Log Koc: 2.797 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.281E-002 L/mol-sec Kb Half-Life at pH 8: 86.434 days Kb Half-Life at pH 7: 2.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.907 (BCF = 80.71) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 5.89E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.896E+010 hours (7.9E+008 days) Half-Life from Model Lake : 2.068E+011 hours (8.618E+009 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 1.83e-005 3.06 1000 Water 9.42 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.615 1.3e+004 0 Persistence Time: 2.8e+003 hr
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