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3,4,5-Trimethoxy-N-(8-quinolinyl)benzamide
COc1cc(cc(c1OC)OC)C(=O)Nc2cccc3c2nccc3
InChI=1S/C19H18N2O4/c1-23-15-10-13(11-16(24-2)18(15)25-3)19(22)21-14-8-4-6-12-7-5-9-20-17(12)14/h4-11H,1-3H3,(H,21,22)
KDVVELTYOWGAFG-UHFFFAOYSA-N
CSID:742412, http://www.chemspider.com/Chemical-Structure.742412.html (accessed 03:20, May 21, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.78 (Adapted Stein & Brown method) Melting Pt (deg C): 224.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.41E-011 (Modified Grain method) Subcooled liquid VP: 6.08E-009 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): 14.56 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.23E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.349E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -14.879 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1923 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2229 (months ) Biowin4 (Primary Survey Model) : 3.7963 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4848 Biowin6 (MITI Non-Linear Model): 0.2027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1999 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): 8.11E-007 Pa (6.08E-009 mm Hg) Log Koa (Koawin est ): 18.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.7 Octanol/air (Koa) model: 2.69E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.8260 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.788 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.07E+004 Log Koc: 4.610 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 = 1.734 (BCF = 54.15) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 3.23E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.334E+013 hours (1.389E+012 days) Half-Life from Model Lake : 3.637E+014 hours (1.516E+013 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 3.5e-008 1.58 1000 Water 10.1 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.37 1.3e+004 0 Persistence Time: 2.74e+003 hr
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