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6-Butyl-2-methyl-3-[(4-methyl-1-piperidinyl)methyl]-4(1H)-quinolinone
CCCCc1ccc2c(c1)c(=O)c(c([nH]2)C)CN3CCC(CC3)C
InChI=1S/C21H30N2O/c1-4-5-6-17-7-8-20-18(13-17)21(24)19(16(3)22-20)14-23-11-9-15(2)10-12-23/h7-8,13,15H,4-6,9-12,14H2,1-3H3,(H,22,24)
BCIDWGZQVFWKKW-UHFFFAOYSA-N
CSID:1315725, http://www.chemspider.com/Chemical-Structure.1315725.html (accessed 04:22, May 10, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.25 (Adapted Stein & Brown method) Melting Pt (deg C): 188.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-008 (Modified Grain method) Subcooled liquid VP: 5.43E-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): 2.164 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.0013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.104E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -9.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.699 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3230 Biowin2 (Non-Linear Model) : 0.0221 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2889 (weeks-months) Biowin4 (Primary Survey Model) : 3.1586 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1741 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2356 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): 7.24E-005 Pa (5.43E-007 mm Hg) Log Koa (Koawin est ): 14.699 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0414 Octanol/air (Koa) model: 123 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.599 Mackay model : 0.768 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.4728 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.727 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.684 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.816E+004 Log Koc: 4.259 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 = 2.613 (BCF = 410.1) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 1.2E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.816E+007 hours (3.673E+006 days) Half-Life from Model Lake : 9.617E+008 hours (4.007E+007 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.000189 1.05 1000 Water 6.06 900 1000 Soil 62.6 1.8e+003 1000 Sediment 31.3 8.1e+003 0 Persistence Time: 2.61e+003 hr
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