Ethyl 6-nitroimidazo[1,2-a]pyridine-2-carboxylate
CCOC(=O)c1cn2cc(ccc2n1)[N+](=O)[O-]
InChI=1S/C10H9N3O4/c1-2-17-10(14)8-6-12-5-7(13(15)16)3-4-9(12)11-8/h3-6H,2H2,1H3
XOXFLWMGZPJKAF-UHFFFAOYSA-N
CSID:16146464, http://www.chemspider.com/Chemical-Structure.16146464.html (accessed 21:17, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.88 (Adapted Stein & Brown method) Melting Pt (deg C): 161.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68E-007 (Modified Grain method) Subcooled liquid VP: 6.69E-006 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): 274.5 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 683.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.63E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.021E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -10.506 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.406 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5047 Biowin2 (Non-Linear Model) : 0.7755 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6500 (weeks-months) Biowin4 (Primary Survey Model) : 3.6290 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2513 Biowin6 (MITI Non-Linear Model): 0.0358 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3586 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): 0.000892 Pa (6.69E-006 mm Hg) Log Koa (Koawin est ): 12.406 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00336 Octanol/air (Koa) model: 0.625 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.108 Mackay model : 0.212 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.6785 E-12 cm3/molecule-sec Half-Life = 3.993 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 47.919 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.16 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 107.6 Log Koc: 2.032 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 = 0.767 (BCF = 5.843) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 7.63E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.177E+009 hours (4.903E+007 days) Half-Life from Model Lake : 1.284E+010 hours (5.349E+008 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 8.75e-006 95.8 1000 Water 24.9 900 1000 Soil 75 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.37e+003 hr
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