Ethyl 5-benzoyl-2-[(4-chlorophenyl)amino]-1H-pyrrole-3-carboxylate
CCOC(=O)c1cc([nH]c1Nc2ccc(cc2)Cl)C(=O)c3ccccc3
InChI=1S/C20H17ClN2O3/c1-2-26-20(25)16-12-17(18(24)13-6-4-3-5-7-13)23-19(16)22-15-10-8-14(21)9-11-15/h3-12,22-23H,2H2,1H3
JXKLQLBFCDYDBF-UHFFFAOYSA-N
CSID:1227020, http://www.chemspider.com/Chemical-Structure.1227020.html (accessed 03:11, Apr 20, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.33 (Adapted Stein & Brown method) Melting Pt (deg C): 213.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-010 (Modified Grain method) Subcooled liquid VP: 2.4E-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): 1.65 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2933 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.912E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -12.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4649 Biowin2 (Non-Linear Model) : 0.3262 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1823 (months ) Biowin4 (Primary Survey Model) : 3.2535 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0569 Biowin6 (MITI Non-Linear Model): 0.0096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8537 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): 3.2E-006 Pa (2.4E-008 mm Hg) Log Koa (Koawin est ): 16.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.937 Octanol/air (Koa) model: 1.67E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.3966 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.025 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9520 Log Koc: 3.979 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.580 (BCF = 38.02) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 4.04E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.783E+011 hours (1.16E+010 days) Half-Life from Model Lake : 3.036E+012 hours (1.265E+011 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 9.97e-007 4.05 1000 Water 8.43 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.85 1.3e+004 0 Persistence Time: 2.94e+003 hr
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