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N-[3-(3,4-Dimethoxyphenyl)-1-methyl-4-oxo-1,4-dihydro-2-quinolinyl]benzamide
Cn1c2ccccc2c(=O)c(c1NC(=O)c3ccccc3)c4ccc(c(c4)OC)OC
InChI=1S/C25H22N2O4/c1-27-19-12-8-7-11-18(19)23(28)22(17-13-14-20(30-2)21(15-17)31-3)24(27)26-25(29)16-9-5-4-6-10-16/h4-15H,1-3H3,(H,26,29)
RBUNMOIORJIOAA-UHFFFAOYSA-N
CSID:4156712, http://www.chemspider.com/Chemical-Structure.4156712.html (accessed 22:51, Jun 15, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.59 (Adapted Stein & Brown method) Melting Pt (deg C): 263.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-013 (Modified Grain method) Subcooled liquid VP: 4.4E-011 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): 0.5536 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0277 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 : 3.90E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.064E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -13.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.077 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9539 Biowin2 (Non-Linear Model) : 0.9688 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8575 (months ) Biowin4 (Primary Survey Model) : 3.3041 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1290 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0082 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): 5.87E-009 Pa (4.4E-011 mm Hg) Log Koa (Koawin est ): 18.077 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 511 Octanol/air (Koa) model: 2.93E+005 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 = 52.8682 E-12 cm3/molecule-sec Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.428 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 : 5491 Log Koc: 3.740 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 = 1.754 (BCF = 56.71) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 3.9E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.056E+012 hours (1.273E+011 days) Half-Life from Model Lake : 3.334E+013 hours (1.389E+012 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 6.49e-005 3.54 1000 Water 8.1 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.77 1.3e+004 0 Persistence Time: 3e+003 hr
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