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N-{4-[(2-Chloro-4-methylbenzoyl)amino]-2-methoxyphenyl}-2-thiophenecarboxamide
Cc1ccc(c(c1)Cl)C(=O)Nc2ccc(c(c2)OC)NC(=O)c3cccs3
InChI=1S/C20H17ClN2O3S/c1-12-5-7-14(15(21)10-12)19(24)22-13-6-8-16(17(11-13)26-2)23-20(25)18-4-3-9-27-18/h3-11H,1-2H3,(H,22,24)(H,23,25)
UFJOMOZDSLOCDD-UHFFFAOYSA-N
CSID:4991500, http://www.chemspider.com/Chemical-Structure.4991500.html (accessed 00:13, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.15 (Adapted Stein & Brown method) Melting Pt (deg C): 273.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-014 (Modified Grain method) Subcooled liquid VP: 1.2E-011 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): 1.315 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01018 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.825E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -12.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9812 Biowin2 (Non-Linear Model) : 0.9709 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8653 (months ) Biowin4 (Primary Survey Model) : 3.5235 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0900 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8341 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): 1.6E-009 Pa (1.2E-011 mm Hg) Log Koa (Koawin est ): 16.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.87E+003 Octanol/air (Koa) model: 4.55E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.5514 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.518 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5030 Log Koc: 3.702 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.331 (BCF = 214.3) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 1.15E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.019E+011 hours (4.247E+009 days) Half-Life from Model Lake : 1.112E+012 hours (4.633E+010 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.00693 3.04 1000 Water 8.98 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.32 1.3e+004 0 Persistence Time: 2.74e+003 hr
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