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2,8-Dimethyl-4(1H)-quinolinone
Cc1cccc2c1[nH]c(cc2=O)C
InChI=1S/C11H11NO/c1-7-4-3-5-9-10(13)6-8(2)12-11(7)9/h3-6H,1-2H3,(H,12,13)
QUHJYDMHDWSZIP-UHFFFAOYSA-N
CSID:203321, http://www.chemspider.com/Chemical-Structure.203321.html (accessed 01:57, Apr 27, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.32 (Adapted Stein & Brown method) Melting Pt (deg C): 100.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000197 (Modified Grain method) Subcooled liquid VP: 0.00107 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): 542.2 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 724.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.82E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.281E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -6.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4928 Biowin2 (Non-Linear Model) : 0.2255 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5841 (weeks-months) Biowin4 (Primary Survey Model) : 3.3987 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2296 Biowin6 (MITI Non-Linear Model): 0.1041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6448 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): 0.143 Pa (0.00107 mm Hg) Log Koa (Koawin est ): 9.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E-005 Octanol/air (Koa) model: 0.000305 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000759 Mackay model : 0.00168 Octanol/air (Koa) model: 0.0239 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.1904 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.939 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.00122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 57.73 Log Koc: 1.761 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 = 0.299 (BCF = 1.99) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 4.82E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.599E+005 hours (6661 days) Half-Life from Model Lake : 1.744E+006 hours (7.267E+004 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 0.0328 3.34 1000 Water 18.6 900 1000 Soil 81.2 1.8e+003 1000 Sediment 0.126 8.1e+003 0 Persistence Time: 1.4e+003 hr
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