Try beta.chemspider
2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-methyl-4(1H)-quinolinone
Cn1c2cc(ccc2c(=O)cc1c3ccc4c(c3)OCO4)OC
InChI=1S/C18H15NO4/c1-19-14(11-3-6-17-18(7-11)23-10-22-17)9-16(20)13-5-4-12(21-2)8-15(13)19/h3-9H,10H2,1-2H3
GOMVNCXQVLUIGA-UHFFFAOYSA-N
CSID:391225, http://www.chemspider.com/Chemical-Structure.391225.html (accessed 05:06, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.34 (Adapted Stein & Brown method) Melting Pt (deg C): 184.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-008 (Modified Grain method) Subcooled liquid VP: 8.53E-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): 6.825 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.004 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 : 1.76E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.091E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -11.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.893 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7976 Biowin2 (Non-Linear Model) : 0.9362 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0640 (months ) Biowin4 (Primary Survey Model) : 3.3226 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4865 Biowin6 (MITI Non-Linear Model): 0.1950 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0219 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): 0.000114 Pa (8.53E-007 mm Hg) Log Koa (Koawin est ): 14.893 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0264 Octanol/air (Koa) model: 192 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.488 Mackay model : 0.678 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.8495 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.779 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.583 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1007 Log Koc: 3.003 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 = 1.346 (BCF = 22.16) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 1.76E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.851E+009 hours (2.438E+008 days) Half-Life from Model Lake : 6.383E+010 hours (2.659E+009 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 1.91e-006 1.39 1000 Water 8.81 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.42 1.3e+004 0 Persistence Time: 2.88e+003 hr
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