Try beta.chemspider
6-Methoxy-2-methyl-3-(3-oxobutyl)-4(1H)-quinolinone
Cc1c(c(=O)c2cc(ccc2[nH]1)OC)CCC(=O)C
InChI=1S/C15H17NO3/c1-9(17)4-6-12-10(2)16-14-7-5-11(19-3)8-13(14)15(12)18/h5,7-8H,4,6H2,1-3H3,(H,16,18)
WPUANESYLXLGLX-UHFFFAOYSA-N
CSID:691145, http://www.chemspider.com/Chemical-Structure.691145.html (accessed 13:31, Apr 29, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.62 (Adapted Stein & Brown method) Melting Pt (deg C): 158.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-007 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 507.9 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 784.18 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 : 3.62E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.211E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -10.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.720 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5359 Biowin2 (Non-Linear Model) : 0.2248 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3881 (weeks-months) Biowin4 (Primary Survey Model) : 3.3979 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3384 Biowin6 (MITI Non-Linear Model): 0.1279 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5205 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): 0.00149 Pa (1.12E-005 mm Hg) Log Koa (Koawin est ): 12.720 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00201 Octanol/air (Koa) model: 1.29 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0677 Mackay model : 0.138 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.3090 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.060 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): 0.103 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.1 Log Koc: 1.382 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 = -0.083 (BCF = 0.8266) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 3.62E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.604E+009 hours (1.085E+008 days) Half-Life from Model Lake : 2.841E+010 hours (1.184E+009 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 3.94e-006 1.96 1000 Water 25.1 900 1000 Soil 74.8 1.8e+003 1000 Sediment 0.0859 8.1e+003 0 Persistence Time: 1.37e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight