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5-(Ethoxycarbonyl)-1H-pyrrole-2-carboxylic acid
CCOC(=O)c1ccc([nH]1)C(=O)O
InChI=1S/C8H9NO4/c1-2-13-8(12)6-4-3-5(9-6)7(10)11/h3-4,9H,2H2,1H3,(H,10,11)
BMQLZHDFXVPFKX-UHFFFAOYSA-N
CSID:717390, http://www.chemspider.com/Chemical-Structure.717390.html (accessed 06:35, May 13, 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) = 1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.71 (Adapted Stein & Brown method) Melting Pt (deg C): 120.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-005 (Modified Grain method) Subcooled liquid VP: 0.000207 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): 6274 log Kow used: 1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15347 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.027E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.09 (KowWin est) Log Kaw used: -10.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.285 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0114 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0225 (weeks ) Biowin4 (Primary Survey Model) : 3.8202 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9542 Biowin6 (MITI Non-Linear Model): 0.9437 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0291 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0276 Pa (0.000207 mm Hg) Log Koa (Koawin est ): 11.285 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000109 Octanol/air (Koa) model: 0.0473 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00391 Mackay model : 0.00862 Octanol/air (Koa) model: 0.791 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.8826 E-12 cm3/molecule-sec Half-Life = 0.900 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.802 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00627 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 1.09 (estimated) Volatilization from Water: Henry LC: 1.56E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.079E+008 hours (2.116E+007 days) Half-Life from Model Lake : 5.541E+009 hours (2.309E+008 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 3.47e-005 21.6 1000 Water 33.8 360 1000 Soil 66.1 720 1000 Sediment 0.069 3.24e+003 0 Persistence Time: 615 hr
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