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N-(5-Chloro-2-methylphenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
Cc1ccc(cc1NC(=O)c2c(onc2c3ccccc3Cl)C)Cl
InChI=1S/C18H14Cl2N2O2/c1-10-7-8-12(19)9-15(10)21-18(23)16-11(2)24-22-17(16)13-5-3-4-6-14(13)20/h3-9H,1-2H3,(H,21,23)
FQBOEVWIVUGOMM-UHFFFAOYSA-N
CSID:876810, http://www.chemspider.com/Chemical-Structure.876810.html (accessed 07:54, Apr 23, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.60 (Adapted Stein & Brown method) Melting Pt (deg C): 223.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-011 (Modified Grain method) Subcooled liquid VP: 7.33E-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): 0.7519 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.077929 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.60E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.502E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -10.569 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5302 Biowin2 (Non-Linear Model) : 0.0906 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7838 (months ) Biowin4 (Primary Survey Model) : 3.0643 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0831 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9479 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): 9.77E-007 Pa (7.33E-009 mm Hg) Log Koa (Koawin est ): 15.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.07 Octanol/air (Koa) model: 294 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.0683 E-12 cm3/molecule-sec Half-Life = 0.508 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.092 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.556E+004 Log Koc: 4.745 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 = 2.769 (BCF = 588) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 6.6E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.686E+009 hours (7.025E+007 days) Half-Life from Model Lake : 1.839E+010 hours (7.664E+008 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.000519 12.2 1000 Water 7.66 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 7.74 1.3e+004 0 Persistence Time: 3.1e+003 hr
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