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Ethyl 2-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}benzoate
CCOC(=O)c1ccccc1NC(=O)c2c(onc2c3ccccc3)C
InChI=1S/C20H18N2O4/c1-3-25-20(24)15-11-7-8-12-16(15)21-19(23)17-13(2)26-22-18(17)14-9-5-4-6-10-14/h4-12H,3H2,1-2H3,(H,21,23)
YRENYGMAIYEIPI-UHFFFAOYSA-N
CSID:2966971, http://www.chemspider.com/Chemical-Structure.2966971.html (accessed 15:01, Jun 16, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.59 (Adapted Stein & Brown method) Melting Pt (deg C): 228.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-011 (Modified Grain method) Subcooled liquid VP: 3.62E-009 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): 1.19 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6656 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.32E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.066E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -12.419 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1478 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4580 (weeks-months) Biowin4 (Primary Survey Model) : 3.7130 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3054 Biowin6 (MITI Non-Linear Model): 0.0817 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6260 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): 4.83E-007 Pa (3.62E-009 mm Hg) Log Koa (Koawin est ): 16.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.22 Octanol/air (Koa) model: 1.44E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.2989 E-12 cm3/molecule-sec Half-Life = 0.585 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.014 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.107E+004 Log Koc: 4.044 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.649 (BCF = 445.6) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 9.32E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.176E+011 hours (4.9E+009 days) Half-Life from Model Lake : 1.283E+012 hours (5.345E+010 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 2.43e-005 14 1000 Water 10.4 900 1000 Soil 84.1 1.8e+003 1000 Sediment 5.51 8.1e+003 0 Persistence Time: 1.95e+003 hr
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