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5-Ethyl-3-[(2-methoxyethyl)(methyl)amino]-6-methyl-4-(3-methylbenzyl)-2(1H)-pyridinone
CCc1c([nH]c(=O)c(c1Cc2cccc(c2)C)N(C)CCOC)C
InChI=1S/C20H28N2O2/c1-6-17-15(3)21-20(23)19(22(4)10-11-24-5)18(17)13-16-9-7-8-14(2)12-16/h7-9,12H,6,10-11,13H2,1-5H3,(H,21,23)
USWKTQVAABDFSY-UHFFFAOYSA-N
CSID:426921, http://www.chemspider.com/Chemical-Structure.426921.html (accessed 08:11, Apr 26, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.06 (Adapted Stein & Brown method) Melting Pt (deg C): 205.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.59E-010 (Modified Grain method) Subcooled liquid VP: 6.93E-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): 4.137 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1826 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 : 1.66E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.974E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -10.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.038 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3580 Biowin2 (Non-Linear Model) : 0.0304 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0059 (months ) Biowin4 (Primary Survey Model) : 3.1445 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0532 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1795 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): 9.24E-006 Pa (6.93E-008 mm Hg) Log Koa (Koawin est ): 14.038 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.325 Octanol/air (Koa) model: 26.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.921 Mackay model : 0.963 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.0597 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.755 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.417E+004 Log Koc: 4.151 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 = 2.280 (BCF = 190.4) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 1.66E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.392E+008 hours (2.663E+007 days) Half-Life from Model Lake : 6.973E+009 hours (2.906E+008 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.23 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 0.000137 0.114 1000 Water 8.86 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 1.93 1.3e+004 0 Persistence Time: 2.81e+003 hr
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