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Ethyl 4H-furo[3,2-b]pyrrole-5-carboxylate
CCOC(=O)c1cc2c([nH]1)cco2
InChI=1S/C9H9NO3/c1-2-12-9(11)7-5-8-6(10-7)3-4-13-8/h3-5,10H,2H2,1H3
NNABKJKQNGGLKM-UHFFFAOYSA-N
CSID:10295626, http://www.chemspider.com/Chemical-Structure.10295626.html (accessed 08:39, May 4, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.00 (Adapted Stein & Brown method) Melting Pt (deg C): 88.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000346 (Modified Grain method) Subcooled liquid VP: 0.00142 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): 1777 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4079.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.56E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.591E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -6.510 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.260 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8364 Biowin2 (Non-Linear Model) : 0.9895 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9434 (weeks ) Biowin4 (Primary Survey Model) : 3.8182 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5973 Biowin6 (MITI Non-Linear Model): 0.6476 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6681 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): 0.189 Pa (0.00142 mm Hg) Log Koa (Koawin est ): 8.260 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58E-005 Octanol/air (Koa) model: 4.47E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000572 Mackay model : 0.00127 Octanol/air (Koa) model: 0.00356 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.5711 E-12 cm3/molecule-sec Half-Life = 2.340 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.079 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000919 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 466.8 Log Koc: 2.669 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 = 0.648 (BCF = 4.448) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 7.56E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.037E+005 hours (4319 days) Half-Life from Model Lake : 1.131E+006 hours (4.713E+004 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 0.145 56.2 1000 Water 26.2 360 1000 Soil 73.6 720 1000 Sediment 0.0731 3.24e+003 0 Persistence Time: 664 hr
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