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Ethyl 1H-imidazole-2-carboxylate
CCOC(=O)c1[nH]ccn1
InChI=1S/C6H8N2O2/c1-2-10-6(9)5-7-3-4-8-5/h3-4H,2H2,1H3,(H,7,8)
UHYNYIGCGVDBTC-UHFFFAOYSA-N
CSID:478030, http://www.chemspider.com/Chemical-Structure.478030.html (accessed 23:17, Apr 25, 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) = 0.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.17 (Adapted Stein & Brown method) Melting Pt (deg C): 86.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000152 (Modified Grain method) Subcooled liquid VP: 0.000597 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): 3.923e+004 log Kow used: 0.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2006e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.145E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.38 (KowWin est) Log Kaw used: -5.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.262 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8550 Biowin2 (Non-Linear Model) : 0.9939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0297 (weeks ) Biowin4 (Primary Survey Model) : 3.8745 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7052 Biowin6 (MITI Non-Linear Model): 0.8341 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7635 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): 0.0796 Pa (0.000597 mm Hg) Log Koa (Koawin est ): 6.262 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.77E-005 Octanol/air (Koa) model: 4.49E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00136 Mackay model : 0.00301 Octanol/air (Koa) model: 3.59E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.2993 E-12 cm3/molecule-sec Half-Life = 0.804 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.651 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00218 (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: 0.38 (estimated) Volatilization from Water: Henry LC: 3.21E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.159E+004 hours (899.7 days) Half-Life from Model Lake : 2.357E+005 hours (9819 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.562 19.3 1000 Water 40 360 1000 Soil 59.4 720 1000 Sediment 0.0748 3.24e+003 0 Persistence Time: 500 hr
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