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N-[2-(5,8-Dimethoxy-2-oxo-1,2-dihydro-3-quinolinyl)ethyl]-2-iodobenzamide
COc1ccc(c2c1cc(c(=O)[nH]2)CCNC(=O)c3ccccc3I)OC
InChI=1S/C20H19IN2O4/c1-26-16-7-8-17(27-2)18-14(16)11-12(19(24)23-18)9-10-22-20(25)13-5-3-4-6-15(13)21/h3-8,11H,9-10H2,1-2H3,(H,22,25)(H,23,24)
RJARQBKOBDUFBP-UHFFFAOYSA-N
CSID:3603440, http://www.chemspider.com/Chemical-Structure.3603440.html (accessed 17:54, Jun 1, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.87 (Adapted Stein & Brown method) Melting Pt (deg C): 279.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.95E-015 (Modified Grain method) Subcooled liquid VP: 5.2E-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): 0.3371 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38961 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.484E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -14.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.380 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4453 Biowin2 (Non-Linear Model) : 0.0197 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8726 (months ) Biowin4 (Primary Survey Model) : 3.5957 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2959 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6969 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): 6.93E-010 Pa (5.2E-012 mm Hg) Log Koa (Koawin est ): 18.380 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.33E+003 Octanol/air (Koa) model: 5.89E+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 = 243.4332 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.527 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 : 2297 Log Koc: 3.361 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 = 2.425 (BCF = 266.1) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 1.17E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.094E+013 hours (4.56E+011 days) Half-Life from Model Lake : 1.194E+014 hours (4.975E+012 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.000184 0.692 1000 Water 8.46 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 2.94 1.3e+004 0 Persistence Time: 2.92e+003 hr
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