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Ethyl 4-formyl-1H-pyrrole-2-carboxylate
CCOC(=O)c1cc(c[nH]1)C=O
InChI=1S/C8H9NO3/c1-2-12-8(11)7-3-6(5-10)4-9-7/h3-5,9H,2H2,1H3
WVSAWXIWWNJTAV-UHFFFAOYSA-N
CSID:284583, http://www.chemspider.com/Chemical-Structure.284583.html (accessed 01:26, Aug 7, 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) = 0.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.68 (Adapted Stein & Brown method) Melting Pt (deg C): 73.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00095 (Modified Grain method) Subcooled liquid VP: 0.00273 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): 1.034e+004 log Kow used: 0.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55430 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.021E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.92 (KowWin est) Log Kaw used: -8.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.023 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1268 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9923 (weeks ) Biowin4 (Primary Survey Model) : 4.0322 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0362 Biowin6 (MITI Non-Linear Model): 0.9728 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8861 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): 0.364 Pa (0.00273 mm Hg) Log Koa (Koawin est ): 9.023 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.24E-006 Octanol/air (Koa) model: 0.000259 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000298 Mackay model : 0.000659 Octanol/air (Koa) model: 0.0203 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.5762 E-12 cm3/molecule-sec Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.509 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000478 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.31 Log Koc: 1.185 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: 0.92 (estimated) Volatilization from Water: Henry LC: 1.93E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.922E+006 hours (1.634E+005 days) Half-Life from Model Lake : 4.279E+007 hours (1.783E+006 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00433 7.02 1000 Water 35.2 360 1000 Soil 64.7 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 603 hr
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