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1-(2-Chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-oxo-3-pyrrolidinecarboxamide
Cc1cc(no1)NC(=O)C2CC(=O)N(C2)c3ccccc3Cl
InChI=1S/C15H14ClN3O3/c1-9-6-13(18-22-9)17-15(21)10-7-14(20)19(8-10)12-5-3-2-4-11(12)16/h2-6,10H,7-8H2,1H3,(H,17,18,21)
OBAADJFAAKEXFP-UHFFFAOYSA-N
CSID:2411859, http://www.chemspider.com/Chemical-Structure.2411859.html (accessed 15:05, Apr 26, 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) = 0.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.13 (Adapted Stein & Brown method) Melting Pt (deg C): 220.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.8E-011 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 1562 log Kow used: 0.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 582.11 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.46E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.370E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.91 (KowWin est) Log Kaw used: -11.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8879 Biowin2 (Non-Linear Model) : 0.9178 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1027 (months ) Biowin4 (Primary Survey Model) : 3.5634 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1548 Biowin6 (MITI Non-Linear Model): 0.0198 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7514 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): 1.43E-006 Pa (1.07E-008 mm Hg) Log Koa (Koawin est ): 12.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1 Octanol/air (Koa) model: 0.577 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.8148 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.751 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5070 Log Koc: 3.705 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.91 (estimated) Volatilization from Water: Henry LC: 8.46E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.238E+010 hours (5.156E+008 days) Half-Life from Model Lake : 1.35E+011 hours (5.625E+009 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00011 1.5 1000 Water 44.3 1.44e+003 1000 Soil 55.6 2.88e+003 1000 Sediment 0.0931 1.3e+004 0 Persistence Time: 1.27e+003 hr
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