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Ethyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)C(=O)c2c(onc2c3ccccc3)C
InChI=1S/C18H21N3O4/c1-3-24-18(23)21-11-9-20(10-12-21)17(22)15-13(2)25-19-16(15)14-7-5-4-6-8-14/h4-8H,3,9-12H2,1-2H3
NXNRHSWXZNAYCF-UHFFFAOYSA-N
CSID:926781, http://www.chemspider.com/Chemical-Structure.926781.html (accessed 01:19, Apr 30, 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) = 1.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.37 (Adapted Stein & Brown method) Melting Pt (deg C): 202.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-009 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 257.6 log Kow used: 1.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 245.11 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.421E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (KowWin est) Log Kaw used: -11.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.566 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0565 Biowin2 (Non-Linear Model) : 0.9854 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2866 (weeks-months) Biowin4 (Primary Survey Model) : 3.6877 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0150 Biowin6 (MITI Non-Linear Model): 0.0223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8962 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): 1.36E-005 Pa (1.02E-007 mm Hg) Log Koa (Koawin est ): 13.566 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.221 Octanol/air (Koa) model: 9.04 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.888 Mackay model : 0.946 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.6265 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.083 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.201E+004 Log Koc: 4.343 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.581 (BCF = 3.812) log Kow used: 1.66 (estimated) Volatilization from Water: Henry LC: 3.04E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.569E+010 hours (1.487E+009 days) Half-Life from Model Lake : 3.893E+011 hours (1.622E+010 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 4.15e-006 4.17 1000 Water 29.7 900 1000 Soil 70.2 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.26e+003 hr
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