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Methyl 3-acetamido-4-chlorobenzoate
CC(=O)Nc1cc(ccc1Cl)C(=O)OC
InChI=1S/C10H10ClNO3/c1-6(13)12-9-5-7(10(14)15-2)3-4-8(9)11/h3-5H,1-2H3,(H,12,13)
HBUXTEJUSPXOQJ-UHFFFAOYSA-N
CSID:717116, http://www.chemspider.com/Chemical-Structure.717116.html (accessed 18:52, Jul 6, 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) = 1.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.01 (Adapted Stein & Brown method) Melting Pt (deg C): 137.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-006 (Modified Grain method) Subcooled liquid VP: 3.53E-005 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): 1953 log Kow used: 1.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3815.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.018E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.41 (KowWin est) Log Kaw used: -8.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8411 Biowin2 (Non-Linear Model) : 0.9893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5755 (weeks-months) Biowin4 (Primary Survey Model) : 3.7883 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5369 Biowin6 (MITI Non-Linear Model): 0.3696 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4076 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): 0.00471 Pa (3.53E-005 mm Hg) Log Koa (Koawin est ): 10.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000637 Octanol/air (Koa) model: 0.00524 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0225 Mackay model : 0.0485 Octanol/air (Koa) model: 0.295 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.1214 E-12 cm3/molecule-sec Half-Life = 9.538 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 114.454 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0355 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.52 Log Koc: 1.470 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.522E-001 L/mol-sec Kb Half-Life at pH 8: 22.776 days Kb Half-Life at pH 7: 227.763 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.387 (BCF = 2.436) log Kow used: 1.41 (estimated) Volatilization from Water: Henry LC: 2.95E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.995E+007 hours (1.248E+006 days) Half-Life from Model Lake : 3.267E+008 hours (1.361E+007 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.000357 229 1000 Water 34.6 900 1000 Soil 65.3 1.8e+003 1000 Sediment 0.0834 8.1e+003 0 Persistence Time: 1.16e+003 hr
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