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N-[1-(2-Chloro-6-fluorobenzyl)-5-methyl-2-oxo-1,2-dihydro-3-pyridinyl]-2-ethylbutanamide
CCC(CC)C(=O)Nc1cc(cn(c1=O)Cc2c(cccc2Cl)F)C
InChI=1S/C19H22ClFN2O2/c1-4-13(5-2)18(24)22-17-9-12(3)10-23(19(17)25)11-14-15(20)7-6-8-16(14)21/h6-10,13H,4-5,11H2,1-3H3,(H,22,24)
DOGANSTXTPAJKA-UHFFFAOYSA-N
CSID:4989092, http://www.chemspider.com/Chemical-Structure.4989092.html (accessed 18:23, Apr 29, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.73 (Adapted Stein & Brown method) Melting Pt (deg C): 223.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.11E-011 (Modified Grain method) Subcooled liquid VP: 6.86E-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): 1.246 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.968 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.969E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -8.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.337 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0017 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6709 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5803 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0658 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4952 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): 9.15E-007 Pa (6.86E-009 mm Hg) Log Koa (Koawin est ): 12.337 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28 Octanol/air (Koa) model: 0.533 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.1397 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.856 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 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 : 8.671E+004 Log Koc: 4.938 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 = 2.552 (BCF = 356.3) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 1.87E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.98E+006 hours (2.492E+005 days) Half-Life from Model Lake : 6.524E+007 hours (2.718E+006 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 0.0144 2.17 1000 Water 5.4 4.32e+003 1000 Soil 90.5 8.64e+003 1000 Sediment 4.11 3.89e+004 0 Persistence Time: 5.43e+003 hr
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