Try beta.chemspider
5-(2-Chlorophenyl)-N-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
COc1ccc(cc1OC)NC(=O)c2cc(on2)c3ccccc3Cl
InChI=1S/C18H15ClN2O4/c1-23-15-8-7-11(9-17(15)24-2)20-18(22)14-10-16(25-21-14)12-5-3-4-6-13(12)19/h3-10H,1-2H3,(H,20,22)
JFOFLOTXMIGHSY-UHFFFAOYSA-N
CSID:932920, http://www.chemspider.com/Chemical-Structure.932920.html (accessed 03:39, Jul 4, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.01 (Adapted Stein & Brown method) Melting Pt (deg C): 225.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-011 (Modified Grain method) Subcooled liquid VP: 5.33E-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): 4.46 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.94751 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.980E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -12.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.600 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8683 Biowin2 (Non-Linear Model) : 0.9563 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0293 (months ) Biowin4 (Primary Survey Model) : 3.5244 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2346 Biowin6 (MITI Non-Linear Model): 0.0288 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7006 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): 7.11E-007 Pa (5.33E-009 mm Hg) Log Koa (Koawin est ): 16.600 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.22 Octanol/air (Koa) model: 9.77E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.0091 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.019 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6359 Log Koc: 3.803 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 = 2.086 (BCF = 121.8) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 2.56E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.332E+011 hours (1.805E+010 days) Half-Life from Model Lake : 4.726E+012 hours (1.969E+011 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 3.05e-006 2.04 1000 Water 9 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1.05 1.3e+004 0 Persistence Time: 2.85e+003 hr
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