Try beta.chemspider
3-[(Diethylamino)methyl]-2,6,8-trimethyl-4(1H)-quinolinone
CCN(CC)Cc1c([nH]c2c(cc(cc2c1=O)C)C)C
InChI=1S/C17H24N2O/c1-6-19(7-2)10-15-13(5)18-16-12(4)8-11(3)9-14(16)17(15)20/h8-9H,6-7,10H2,1-5H3,(H,18,20)
RMIXQXZUHNZVML-UHFFFAOYSA-N
CSID:606874, http://www.chemspider.com/Chemical-Structure.606874.html (accessed 05:20, Jun 1, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.38 (Adapted Stein & Brown method) Melting Pt (deg C): 157.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.98E-007 (Modified Grain method) Subcooled liquid VP: 1.14E-005 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): 132.2 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 174.51 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 : 7.28E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.350E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -9.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2950 Biowin2 (Non-Linear Model) : 0.0135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0353 (months ) Biowin4 (Primary Survey Model) : 2.8991 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0258 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0036 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): 0.00152 Pa (1.14E-005 mm Hg) Log Koa (Koawin est ): 13.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00197 Octanol/air (Koa) model: 3.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0665 Mackay model : 0.136 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.0777 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.026 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): 0.101 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1376 Log Koc: 3.139 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 = 1.287 (BCF = 19.35) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 7.28E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.327E+008 hours (5.531E+006 days) Half-Life from Model Lake : 1.448E+009 hours (6.033E+007 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 3.77e-005 1.32 1000 Water 8.93 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.18 1.3e+004 0 Persistence Time: 2.86e+003 hr
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