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Ethyl 5-(2-hydroxy-2-butanyl)-2-propyl-1H-imidazole-4-carboxylate
O=C(OCC)c1nc(nc1C(O)(C)CC)CCC
InChI=1S/C13H22N2O3/c1-5-8-9-14-10(12(16)18-7-3)11(15-9)13(4,17)6-2/h17H,5-8H2,1-4H3,(H,14,15)
UDEWGNFXYCGRJV-UHFFFAOYSA-N
CSID:8952652, http://www.chemspider.com/Chemical-Structure.8952652.html (accessed 05:32, Jun 1, 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) = 2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.65 (Adapted Stein & Brown method) Melting Pt (deg C): 162.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-009 (Modified Grain method) Subcooled liquid VP: 2.83E-008 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): 216.4 log Kow used: 2.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5759.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.90E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.701E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (KowWin est) Log Kaw used: -9.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6714 Biowin2 (Non-Linear Model) : 0.9114 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4904 (weeks-months) Biowin4 (Primary Survey Model) : 3.4878 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4611 Biowin6 (MITI Non-Linear Model): 0.3252 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3116 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): 3.77E-006 Pa (2.83E-008 mm Hg) Log Koa (Koawin est ): 11.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.795 Octanol/air (Koa) model: 0.233 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.985 Octanol/air (Koa) model: 0.949 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.4999 E-12 cm3/molecule-sec Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.884 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.23 Log Koc: 1.327 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 = 1.117 (BCF = 13.08) log Kow used: 2.36 (estimated) Volatilization from Water: Henry LC: 5.9E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.583E+008 hours (6.594E+006 days) Half-Life from Model Lake : 1.726E+009 hours (7.193E+007 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.66 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 0.00186 5.77 1000 Water 17.6 900 1000 Soil 82.3 1.8e+003 1000 Sediment 0.113 8.1e+003 0 Persistence Time: 1.59e+003 hr
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