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3-(2-Chlorophenyl)-N,N-diethyl-5-methyl-1,2-oxazole-4-carboxamide
CCN(CC)C(=O)c1c(onc1c2ccccc2Cl)C
InChI=1S/C15H17ClN2O2/c1-4-18(5-2)15(19)13-10(3)20-17-14(13)11-8-6-7-9-12(11)16/h6-9H,4-5H2,1-3H3
VNRFKFWZUKAPOV-UHFFFAOYSA-N
CSID:760550, http://www.chemspider.com/Chemical-Structure.760550.html (accessed 05:11, Apr 25, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.05 (Adapted Stein & Brown method) Melting Pt (deg C): 166.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-007 (Modified Grain method) Subcooled liquid VP: 3.78E-006 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): 46.22 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.211 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.092E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -9.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.185 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6906 Biowin2 (Non-Linear Model) : 0.5261 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2165 (months ) Biowin4 (Primary Survey Model) : 3.3969 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1479 Biowin6 (MITI Non-Linear Model): 0.0273 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9947 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): 0.000504 Pa (3.78E-006 mm Hg) Log Koa (Koawin est ): 12.185 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00595 Octanol/air (Koa) model: 0.376 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.177 Mackay model : 0.323 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.2184 E-12 cm3/molecule-sec Half-Life = 0.322 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.864 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.893E+004 Log Koc: 4.277 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 = 1.524 (BCF = 33.4) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 1.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.079E+007 hours (3.366E+006 days) Half-Life from Model Lake : 8.813E+008 hours (3.672E+007 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 8.18e-005 7.73 1000 Water 11.3 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.219 1.3e+004 0 Persistence Time: 2.63e+003 hr
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