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N-[3-(3,4-Dimethoxyphenyl)-1-methyl-4-oxo-1,4-dihydro-2-quinolinyl]-3-nitrobenzamide
Cn1c2ccccc2c(=O)c(c1NC(=O)c3cccc(c3)[N+](=O)[O-])c4ccc(c(c4)OC)OC
InChI=1S/C25H21N3O6/c1-27-19-10-5-4-9-18(19)23(29)22(15-11-12-20(33-2)21(14-15)34-3)24(27)26-25(30)16-7-6-8-17(13-16)28(31)32/h4-14H,1-3H3,(H,26,30)
JKYGULOXYJGRTC-UHFFFAOYSA-N
CSID:4088337, http://www.chemspider.com/Chemical-Structure.4088337.html (accessed 07:19, May 13, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.27 (Adapted Stein & Brown method) Melting Pt (deg C): 289.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-015 (Modified Grain method) Subcooled liquid VP: 1.5E-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): 0.1683 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.45818 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 : 1.54E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.250E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -16.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4993 Biowin2 (Non-Linear Model) : 0.1806 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5665 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1259 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2007 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3450 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): 2E-010 Pa (1.5E-012 mm Hg) Log Koa (Koawin est ): 20.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.5E+004 Octanol/air (Koa) model: 4.91E+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 = 51.3129 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.501 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 : 6332 Log Koc: 3.802 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 = 1.613 (BCF = 41.05) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 1.54E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.149E+014 hours (3.396E+013 days) Half-Life from Model Lake : 8.89E+015 hours (3.704E+014 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 3.22e-006 3.62 1000 Water 3.95 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 2.21 3.89e+004 0 Persistence Time: 8.2e+003 hr
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