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1-Benzyl-4-methyl-3-piperidinone
CC1CCN(CC1=O)CC2=CC=CC=C2
InChI=1S/C13H17NO/c1-11-7-8-14(10-13(11)15)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
BSBVJNUGGBQEPO-UHFFFAOYSA-N
CSID:10740051, http://www.chemspider.com/Chemical-Structure.10740051.html (accessed 08:41, May 13, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.90 (Adapted Stein & Brown method) Melting Pt (deg C): 93.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000173 (Modified Grain method) Subcooled liquid VP: 0.000792 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): 5272 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9543.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.778E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -5.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.140 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5804 Biowin2 (Non-Linear Model) : 0.3198 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4947 (weeks-months) Biowin4 (Primary Survey Model) : 3.2491 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1977 Biowin6 (MITI Non-Linear Model): 0.0933 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2971 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): 0.106 Pa (0.000792 mm Hg) Log Koa (Koawin est ): 8.140 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84E-005 Octanol/air (Koa) model: 3.39E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00103 Mackay model : 0.00227 Octanol/air (Koa) model: 0.0027 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.5304 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.240 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00165 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 724.9 Log Koc: 2.860 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 = 1.022 (BCF = 10.53) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 3.08E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.71E+004 hours (1129 days) Half-Life from Model Lake : 2.958E+005 hours (1.233E+004 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 0.0896 2.48 1000 Water 24.2 900 1000 Soil 75.6 1.8e+003 1000 Sediment 0.128 8.1e+003 0 Persistence Time: 1.02e+003 hr
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