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3-(5-Chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)-N-(3-fluoro-4-methylphenyl)propanamide
Cc1ccc(cc1F)NC(=O)CCn2c3cc(ccc3oc2=O)Cl
InChI=1S/C17H14ClFN2O3/c1-10-2-4-12(9-13(10)19)20-16(22)6-7-21-14-8-11(18)3-5-15(14)24-17(21)23/h2-5,8-9H,6-7H2,1H3,(H,20,22)
NRGBXNMHTALXMX-UHFFFAOYSA-N
CSID:6376979, http://www.chemspider.com/Chemical-Structure.6376979.html (accessed 09:32, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.02 (Adapted Stein & Brown method) Melting Pt (deg C): 223.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-011 (Modified Grain method) Subcooled liquid VP: 7.15E-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): 11.03 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.304 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.238E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -8.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.558 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0045 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6726 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5879 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0403 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5731 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): 9.53E-007 Pa (7.15E-009 mm Hg) Log Koa (Koawin est ): 11.558 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.15 Octanol/air (Koa) model: 0.0887 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.877 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.5959 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.014 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs 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 : 4220 Log Koc: 3.625 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 = 1.786 (BCF = 61.09) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 1.15E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.508E+006 hours (3.962E+005 days) Half-Life from Model Lake : 1.037E+008 hours (4.322E+006 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 0.0138 1.99 1000 Water 7.34 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 0.379 3.89e+004 0 Persistence Time: 4.79e+003 hr
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