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8-Quinolinyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
Cc1c(c(no1)c2ccccc2Cl)C(=O)Oc3cccc4c3nccc4
InChI=1S/C20H13ClN2O3/c1-12-17(19(23-26-12)14-8-2-3-9-15(14)21)20(24)25-16-10-4-6-13-7-5-11-22-18(13)16/h2-11H,1H3
HNMCTUIJSYDMCK-UHFFFAOYSA-N
CSID:958726, http://www.chemspider.com/Chemical-Structure.958726.html (accessed 18:56, Jul 6, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.58 (Adapted Stein & Brown method) Melting Pt (deg C): 211.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-010 (Modified Grain method) Subcooled liquid VP: 2.98E-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): 0.9306 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.9711 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.583E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -10.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.725 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6203 Biowin2 (Non-Linear Model) : 0.6153 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2518 (weeks-months) Biowin4 (Primary Survey Model) : 3.3165 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1004 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7204 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): 3.97E-006 Pa (2.98E-008 mm Hg) Log Koa (Koawin est ): 14.725 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.755 Octanol/air (Koa) model: 130 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.1885 E-12 cm3/molecule-sec Half-Life = 0.482 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.785 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.095E+006 Log Koc: 6.040 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.080E-001 L/mol-sec Kb Half-Life at pH 8: 19.660 days Kb Half-Life at pH 7: 196.599 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.666 (BCF = 463.8) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 1.08E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.035E+009 hours (4.314E+007 days) Half-Life from Model Lake : 1.13E+010 hours (4.706E+008 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.00032 11.6 1000 Water 10.3 900 1000 Soil 83.9 1.8e+003 1000 Sediment 5.75 8.1e+003 0 Persistence Time: 1.95e+003 hr
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