5-Ethyl-3-{[(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)methyl]amino}-6-methyl-2(1H)-pyridinone
CCc1cc(c(nc1C)OC)CNc2cc(c([nH]c2=O)C)CC
InChI=1S/C18H25N3O2/c1-6-13-8-15(18(23-5)21-12(13)4)10-19-16-9-14(7-2)11(3)20-17(16)22/h8-9,19H,6-7,10H2,1-5H3,(H,20,22)
IUKVADMYSQZSIH-UHFFFAOYSA-N
CSID:65315, http://www.chemspider.com/Chemical-Structure.65315.html (accessed 13:48, Apr 19, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.29 (Adapted Stein & Brown method) Melting Pt (deg C): 207.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.93E-010 (Modified Grain method) Subcooled liquid VP: 5.12E-008 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): 12.08 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53567 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.037E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -11.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0480 Biowin2 (Non-Linear Model) : 0.9836 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0504 (months ) Biowin4 (Primary Survey Model) : 3.5627 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0910 Biowin6 (MITI Non-Linear Model): 0.0121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3024 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): 6.83E-006 Pa (5.12E-008 mm Hg) Log Koa (Koawin est ): 15.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.439 Octanol/air (Koa) model: 492 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.972 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.8228 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.080 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.387E+004 Log Koc: 4.642 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 = 1.930 (BCF = 85.04) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 3.21E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.239E+010 hours (1.35E+009 days) Half-Life from Model Lake : 3.534E+011 hours (1.472E+010 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 3.85e-006 0.586 1000 Water 9.36 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.658 1.3e+004 0 Persistence Time: 2.81e+003 hr
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