3-Methyl-2(1H)-pyridinone
Cc1ccc[nH]c1=O
InChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)
MVKDNXIKAWKCCS-UHFFFAOYSA-N
CSID:63658, http://www.chemspider.com/Chemical-Structure.63658.html (accessed 07:26, Apr 16, 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) = 0.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 275.32 (Adapted Stein & Brown method) Melting Pt (deg C): 71.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000232 (Modified Grain method) MP (exp database): 141.5 deg C BP (exp database): 289 deg C Subcooled liquid VP: 0.00349 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): 6.181e+004 log Kow used: 0.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5151e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.390E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.29 (KowWin est) Log Kaw used: -6.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9057 Biowin2 (Non-Linear Model) : 0.9845 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9038 (weeks ) Biowin4 (Primary Survey Model) : 3.8957 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5331 Biowin6 (MITI Non-Linear Model): 0.5905 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0319 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.465 Pa (0.00349 mm Hg) Log Koa (Koawin est ): 6.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.45E-006 Octanol/air (Koa) model: 6.58E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000233 Mackay model : 0.000515 Octanol/air (Koa) model: 5.26E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.5360 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.819 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): 0.000374 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.41 Log Koc: 1.711 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: 0.29 (estimated) Volatilization from Water: Henry LC: 1.78E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.436E+004 hours (1432 days) Half-Life from Model Lake : 3.749E+005 hours (1.562E+004 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.196 2.71 1000 Water 42.6 360 1000 Soil 57.1 720 1000 Sediment 0.0794 3.24e+003 0 Persistence Time: 432 hr
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