Try beta.chemspider
1-Methyl-4-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-beta-alanyl)amino]-1H-imidazole-2-carboxylic acid
CC(C)(C)OC(=O)NCCC(=O)Nc1cn(c(n1)C(=O)O)C
InChI=1S/C13H20N4O5/c1-13(2,3)22-12(21)14-6-5-9(18)15-8-7-17(4)10(16-8)11(19)20/h7H,5-6H2,1-4H3,(H,14,21)(H,15,18)(H,19,20)
MGYNKSFQJAIIPH-UHFFFAOYSA-N
CSID:2037992, http://www.chemspider.com/Chemical-Structure.2037992.html (accessed 23:28, Jul 6, 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) = 0.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.73 (Adapted Stein & Brown method) Melting Pt (deg C): 232.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-011 (Modified Grain method) Subcooled liquid VP: 2.24E-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): 3386 log Kow used: 0.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38767 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.590E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.57 (KowWin est) Log Kaw used: -15.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8815 Biowin2 (Non-Linear Model) : 0.9514 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2838 (weeks-months) Biowin4 (Primary Survey Model) : 3.6505 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4194 Biowin6 (MITI Non-Linear Model): 0.2166 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1622 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): 2.99E-007 Pa (2.24E-009 mm Hg) Log Koa (Koawin est ): 15.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10 Octanol/air (Koa) model: 2.08E+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 = 116.9223 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.098 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 : 1.666E-005 L/mol-sec Kb Half-Life at pH 8: 1318.232 years Kb Half-Life at pH 7: 1.318E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.57 (estimated) Volatilization from Water: Henry LC: 1.07E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.67E+013 hours (4.029E+012 days) Half-Life from Model Lake : 1.055E+015 hours (4.396E+013 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 8.85e-008 2.2 1000 Water 44 900 1000 Soil 55.9 1.8e+003 1000 Sediment 0.0877 8.1e+003 0 Persistence Time: 1.01e+003 hr
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