4-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-6-methyl-2(1H)-pyridinone
Cc1cc(cc(=O)[nH]1)NCCc2ccc(c(c2)OC)OC
InChI=1S/C16H20N2O3/c1-11-8-13(10-16(19)18-11)17-7-6-12-4-5-14(20-2)15(9-12)21-3/h4-5,8-10H,6-7H2,1-3H3,(H2,17,18,19)
SFZGIEQYHCWVLL-UHFFFAOYSA-N
CSID:792458, http://www.chemspider.com/Chemical-Structure.792458.html (accessed 08:46, Mar 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) = 0.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.10 (Adapted Stein & Brown method) Melting Pt (deg C): 194.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.02E-009 (Modified Grain method) Subcooled liquid VP: 2.46E-007 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): 2158 log Kow used: 0.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10237 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 : 3.15E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.068E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.96 (KowWin est) Log Kaw used: -12.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.850 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2927 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3411 (weeks-months) Biowin4 (Primary Survey Model) : 3.7661 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4367 Biowin6 (MITI Non-Linear Model): 0.1454 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0337 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): 3.28E-005 Pa (2.46E-007 mm Hg) Log Koa (Koawin est ): 13.850 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0915 Octanol/air (Koa) model: 17.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.768 Mackay model : 0.88 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.1091 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.797 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): 0.824 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3413 Log Koc: 3.533 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 = 0.500 (BCF = 3.162) log Kow used: 0.96 (estimated) Volatilization from Water: Henry LC: 3.15E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.156E+011 hours (1.315E+010 days) Half-Life from Model Lake : 3.443E+012 hours (1.435E+011 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 2.33e-007 1.22 1000 Water 41.1 900 1000 Soil 58.8 1.8e+003 1000 Sediment 0.086 8.1e+003 0 Persistence Time: 1.05e+003 hr
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