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Diethyl 1,2-indolizinedicarboxylate
CCOC(=O)c1cn2ccccc2c1C(=O)OCC
InChI=1S/C14H15NO4/c1-3-18-13(16)10-9-15-8-6-5-7-11(15)12(10)14(17)19-4-2/h5-9H,3-4H2,1-2H3
JTTAWMDQYRFFTR-UHFFFAOYSA-N
CSID:304263, http://www.chemspider.com/Chemical-Structure.304263.html (accessed 04:44, May 8, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.25 (Adapted Stein & Brown method) Melting Pt (deg C): 73.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.6E-005 (Modified Grain method) Subcooled liquid VP: 0.000162 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): 35.45 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.99E-012 atm-m3/mole Group Method: 9.52E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.431E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -9.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.017 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9715 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9022 (weeks ) Biowin4 (Primary Survey Model) : 3.9287 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7630 Biowin6 (MITI Non-Linear Model): 0.7980 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5955 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): 0.0216 Pa (0.000162 mm Hg) Log Koa (Koawin est ): 13.017 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000139 Octanol/air (Koa) model: 2.55 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00499 Mackay model : 0.011 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.5746 E-12 cm3/molecule-sec Half-Life = 0.734 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.807 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00799 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 775.4 Log Koc: 2.890 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.551E-002 L/mol-sec Kb Half-Life at pH 8: 106.231 days Kb Half-Life at pH 7: 2.908 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.790 (BCF = 61.63) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 9.52E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.941E+006 hours (4.142E+005 days) Half-Life from Model Lake : 1.084E+008 hours (4.519E+006 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 0.00167 17.6 1000 Water 16.5 360 1000 Soil 83.1 720 1000 Sediment 0.427 3.24e+003 0 Persistence Time: 779 hr
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