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3,4,5-Trimethoxy-N-[3-(2-methoxyphenyl)-1-methyl-4-oxo-1,4-dihydro-2-quinolinyl]benzamide
Cn1c2ccccc2c(=O)c(c1NC(=O)c3cc(c(c(c3)OC)OC)OC)c4ccccc4OC
InChI=1S/C27H26N2O6/c1-29-19-12-8-6-10-17(19)24(30)23(18-11-7-9-13-20(18)32-2)26(29)28-27(31)16-14-21(33-3)25(35-5)22(15-16)34-4/h6-15H,1-5H3,(H,28,31)
DNWLZGFTJHOIQL-UHFFFAOYSA-N
CSID:1487010, http://www.chemspider.com/Chemical-Structure.1487010.html (accessed 07:30, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.89 (Adapted Stein & Brown method) Melting Pt (deg C): 285.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-015 (Modified Grain method) Subcooled liquid VP: 2.5E-012 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): 0.2571 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26053 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 : 1.37E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.893E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -16.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0610 Biowin2 (Non-Linear Model) : 0.9949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5866 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3668 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3251 Biowin6 (MITI Non-Linear Model): 0.0240 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8386 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): 3.33E-010 Pa (2.5E-012 mm Hg) Log Koa (Koawin est ): 20.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9E+003 Octanol/air (Koa) model: 7.28E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.9481 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.904 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.604E+004 Log Koc: 4.748 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 = 1.713 (BCF = 51.62) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 1.37E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.309E+014 hours (3.879E+013 days) Half-Life from Model Lake : 1.016E+016 hours (4.232E+014 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 1.66e-006 1.59 1000 Water 3.84 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 2.92 3.89e+004 0 Persistence Time: 8.3e+003 hr
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