2-Ethyl 4-{2-[(2-methoxy-5-nitrophenyl)amino]-2-oxoethyl} 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CCOC(=O)c1c(c(c([nH]1)C)C(=O)OCC(=O)Nc2cc(ccc2OC)[N+](=O)[O-])C
InChI=1S/C19H21N3O8/c1-5-29-19(25)17-10(2)16(11(3)20-17)18(24)30-9-15(23)21-13-8-12(22(26)27)6-7-14(13)28-4/h6-8,20H,5,9H2,1-4H3,(H,21,23)
TVRAZZRHLUVVNM-UHFFFAOYSA-N
CSID:1895197, http://www.chemspider.com/Chemical-Structure.1895197.html (accessed 13:53, Apr 19, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.51 (Adapted Stein & Brown method) Melting Pt (deg C): 253.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.44E-013 (Modified Grain method) Subcooled liquid VP: 1.66E-010 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): 2.828 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.185 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.43E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.062E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -17.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.423 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0426 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1212 (months ) Biowin4 (Primary Survey Model) : 3.7377 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4934 Biowin6 (MITI Non-Linear Model): 0.0469 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5611 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): 2.21E-008 Pa (1.66E-010 mm Hg) Log Koa (Koawin est ): 20.423 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 136 Octanol/air (Koa) model: 6.5E+007 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 = 31.0089 E-12 cm3/molecule-sec Half-Life = 0.345 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.139 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 485.9 Log Koc: 2.687 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.306E-001 L/mol-sec Kb Half-Life at pH 8: 61.439 days Kb Half-Life at pH 7: 1.682 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.576 (BCF = 37.64) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 8.43E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.422E+016 hours (5.926E+014 days) Half-Life from Model Lake : 1.552E+017 hours (6.465E+015 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 3.97e-009 8.28 1000 Water 10.9 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.249 1.3e+004 0 Persistence Time: 2.66e+003 hr
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