Ethyl 1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]-4-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)C(=O)c2c(onc2c3ccccc3)C
InChI=1S/C19H22N2O4/c1-3-24-19(23)15-9-11-21(12-10-15)18(22)16-13(2)25-20-17(16)14-7-5-4-6-8-14/h4-8,15H,3,9-12H2,1-2H3
YPQLHSXFEAWIPG-UHFFFAOYSA-N
CSID:642976, http://www.chemspider.com/Chemical-Structure.642976.html (accessed 07:21, Apr 20, 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.05 (Adapted Stein & Brown method) Melting Pt (deg C): 199.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-009 (Modified Grain method) Subcooled liquid VP: 1.39E-007 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): 43.07 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.637 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.092E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -11.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1516 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4757 (weeks-months) Biowin4 (Primary Survey Model) : 3.7245 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3876 Biowin6 (MITI Non-Linear Model): 0.1355 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6849 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): 1.85E-005 Pa (1.39E-007 mm Hg) Log Koa (Koawin est ): 14.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.162 Octanol/air (Koa) model: 73.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.854 Mackay model : 0.928 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.4413 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.024 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.028E+004 Log Koc: 4.307 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec Kb Half-Life at pH 8: 12.575 years Kb Half-Life at pH 7: 125.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.287 (BCF = 19.36) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 3.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.495E+010 hours (1.456E+009 days) Half-Life from Model Lake : 3.812E+011 hours (1.589E+010 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 2.39e-006 6.05 1000 Water 15.3 900 1000 Soil 84.5 1.8e+003 1000 Sediment 0.146 8.1e+003 0 Persistence Time: 1.68e+003 hr
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