Dimethyl 2-propyl-1H-imidazole-4,5-dicarboxylate
CCCc1[nH]c(c(n1)C(=O)OC)C(=O)OC
InChI=1S/C10H14N2O4/c1-4-5-6-11-7(9(13)15-2)8(12-6)10(14)16-3/h4-5H2,1-3H3,(H,11,12)
FGBHVVBYDOTMMD-UHFFFAOYSA-N
CSID:14268316, http://www.chemspider.com/Chemical-Structure.14268316.html (accessed 09:13, Sep 28, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.55 (Adapted Stein & Brown method) Melting Pt (deg C): 94.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.48E-006 (Modified Grain method) Subcooled liquid VP: 2.6E-005 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): 2684 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25131 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.078E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -7.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0429 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9048 (weeks ) Biowin4 (Primary Survey Model) : 3.9107 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7215 Biowin6 (MITI Non-Linear Model): 0.7773 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8453 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): 0.00347 Pa (2.6E-005 mm Hg) Log Koa (Koawin est ): 9.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000865 Octanol/air (Koa) model: 0.000361 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0303 Mackay model : 0.0647 Octanol/air (Koa) model: 0.028 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.9001 E-12 cm3/molecule-sec Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.300 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0475 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.58 Log Koc: 1.100 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.995E-002 L/mol-sec Kb Half-Life at pH 8: 100.335 days Kb Half-Life at pH 7: 2.747 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.269 (BCF = 1.858) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 3.03E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.906E+006 hours (1.211E+005 days) Half-Life from Model Lake : 3.171E+007 hours (1.321E+006 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.00674 6.6 1000 Water 32.1 360 1000 Soil 67.8 720 1000 Sediment 0.0689 3.24e+003 0 Persistence Time: 625 hr
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