5-Carbamoyl-1H-imidazol-4-yl 1,3-benzodioxole-5-carboxylate
c1cc2c(cc1C(=O)Oc3c([nH]cn3)C(=O)N)OCO2
InChI=1S/C12H9N3O5/c13-10(16)9-11(15-4-14-9)20-12(17)6-1-2-7-8(3-6)19-5-18-7/h1-4H,5H2,(H2,13,16)(H,14,15)
DUVZIPJBSDUYLN-UHFFFAOYSA-N
CSID:111472, http://www.chemspider.com/Chemical-Structure.111472.html (accessed 10:20, Sep 25, 2023)
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) = 0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.54 (Adapted Stein & Brown method) Melting Pt (deg C): 232.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-011 (Modified Grain method) Subcooled liquid VP: 2.26E-009 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): 5671 log Kow used: 0.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7758.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.27E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.429E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.56 (KowWin est) Log Kaw used: -15.758 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2647 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5607 (weeks-months) Biowin4 (Primary Survey Model) : 4.0393 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8068 Biowin6 (MITI Non-Linear Model): 0.7816 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2944 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): 3.01E-007 Pa (2.26E-009 mm Hg) Log Koa (Koawin est ): 16.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96 Octanol/air (Koa) model: 5.11E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.2492 E-12 cm3/molecule-sec Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.837 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (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 : 7.651E-001 L/mol-sec Kb Half-Life at pH 8: 10.485 days Kb Half-Life at pH 7: 104.853 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.56 (estimated) Volatilization from Water: Henry LC: 4.27E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.275E+014 hours (9.478E+012 days) Half-Life from Model Lake : 2.482E+015 hours (1.034E+014 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.51e-008 5.67 1000 Water 44.1 900 1000 Soil 55.8 1.8e+003 1000 Sediment 0.0877 8.1e+003 0 Persistence Time: 1e+003 hr
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