- 1 of 1 defined stereocentres
Ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate
CCOC(=O)c1cncn1[C@H](C)c2ccccc2 CopyCopied
InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 CopyCopied
NPUKDXXFDDZOKR-LLVKDONJSA-N CopyCopied
CSID:580864, http://www.chemspider.com/Chemical-Structure.580864.html (accessed 01:25, Jan 20, 2019) CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.06 Log Kow (Exper. database match) = 3.05 Exper. Ref: Pomona (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.70 (Adapted Stein & Brown method) Melting Pt (deg C): 135.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.87E-006 (Modified Grain method) MP (exp database): 67 deg C Subcooled liquid VP: 1.95E-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): 63.2 log Kow used: 3.05 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 178.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.34E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.003E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (exp database) Log Kaw used: -5.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9335 Biowin2 (Non-Linear Model) : 0.9956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8215 (weeks ) Biowin4 (Primary Survey Model) : 3.7291 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4271 Biowin6 (MITI Non-Linear Model): 0.3754 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4580 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): 0.0026 Pa (1.95E-005 mm Hg) Log Koa (Koawin est ): 8.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00115 Octanol/air (Koa) model: 9.18E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.04 Mackay model : 0.0845 Octanol/air (Koa) model: 0.00729 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.0325 E-12 cm3/molecule-sec Half-Life = 0.534 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.407 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0623 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 988.2 Log Koc: 2.995 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 = 1.648 (BCF = 44.51) log Kow used: 3.05 (expkow database) Volatilization from Water: Henry LC: 7.34E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.247E+004 hours (519.5 days) Half-Life from Model Lake : 1.362E+005 hours (5673 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 0.587 12.8 1000 Water 21.2 360 1000 Soil 77.8 720 1000 Sediment 0.39 3.24e+003 0 Persistence Time: 573 hr
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