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3,4,5-Trimethoxy-N-(4-methoxyphenyl)-N-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]benzamide
COc1ccc(cc1)N(Cc2cc3ccccc3[nH]c2=O)C(=O)c4cc(c(c(c4)OC)OC)OC
InChI=1S/C27H26N2O6/c1-32-21-11-9-20(10-12-21)29(16-19-13-17-7-5-6-8-22(17)28-26(19)30)27(31)18-14-23(33-2)25(35-4)24(15-18)34-3/h5-15H,16H2,1-4H3,(H,28,30)
KOOCUDMIXRMIQM-UHFFFAOYSA-N
CSID:919713, http://www.chemspider.com/Chemical-Structure.919713.html (accessed 08:22, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.27 (Adapted Stein & Brown method) Melting Pt (deg C): 294.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.24E-016 (Modified Grain method) Subcooled liquid VP: 8.12E-013 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): 2.113 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0077962 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.84E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.435E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -15.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4696 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8096 (months ) Biowin4 (Primary Survey Model) : 3.8825 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4741 Biowin6 (MITI Non-Linear Model): 0.0852 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9077 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): 1.08E-010 Pa (8.12E-013 mm Hg) Log Koa (Koawin est ): 18.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.77E+004 Octanol/air (Koa) model: 1.24E+006 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 = 175.3860 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.732 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 2.845E+005 Log Koc: 5.454 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 = 1.728 (BCF = 53.45) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 6.84E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.865E+014 hours (7.769E+012 days) Half-Life from Model Lake : 2.034E+015 hours (8.475E+013 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 8.11e-005 0.848 1000 Water 10.1 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.363 1.3e+004 0 Persistence Time: 2.73e+003 hr
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