1-(2-Chlorobenzyl)-N-(4-methoxyphenyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide
COc1ccc(cc1)NC(=O)c2cccn(c2=O)Cc3ccccc3Cl
InChI=1S/C20H17ClN2O3/c1-26-16-10-8-15(9-11-16)22-19(24)17-6-4-12-23(20(17)25)13-14-5-2-3-7-18(14)21/h2-12H,13H2,1H3,(H,22,24)
UETOAFKCEFKNKF-UHFFFAOYSA-N
CSID:1224646, http://www.chemspider.com/Chemical-Structure.1224646.html (accessed 10:26, Apr 19, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.58 (Adapted Stein & Brown method) Melting Pt (deg C): 246.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-012 (Modified Grain method) Subcooled liquid VP: 3.81E-010 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): 3.382 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.084 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.37E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.152E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -12.521 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.211 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9417 Biowin2 (Non-Linear Model) : 0.9673 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0110 (months ) Biowin4 (Primary Survey Model) : 3.6383 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0986 Biowin6 (MITI Non-Linear Model): 0.0133 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5948 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): 5.08E-008 Pa (3.81E-010 mm Hg) Log Koa (Koawin est ): 16.211 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 59.1 Octanol/air (Koa) model: 3.99E+003 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 = 72.1945 E-12 cm3/molecule-sec Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.778 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 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 : 1.05E+004 Log Koc: 4.021 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 = 2.139 (BCF = 137.7) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 7.37E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.526E+011 hours (6.357E+009 days) Half-Life from Model Lake : 1.664E+012 hours (6.935E+010 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 0.000135 3.22 1000 Water 8.9 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.24 1.3e+004 0 Persistence Time: 2.86e+003 hr
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