N-(6-Oxo-1,6-dihydro-3,4'-bipyridin-5-yl)benzamide
C1=CC=C(C=C1)C(=O)NC2=CC(=CNC2=O)C3=CC=NC=C3
InChI=1S/C17H13N3O2/c21-16(13-4-2-1-3-5-13)20-15-10-14(11-19-17(15)22)12-6-8-18-9-7-12/h1-11H,(H,19,22)(H,20,21)
KASWEFFYPLWMCM-UHFFFAOYSA-N
CSID:9798192, http://www.chemspider.com/Chemical-Structure.9798192.html (accessed 19:28, Mar 28, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.72 (Adapted Stein & Brown method) Melting Pt (deg C): 238.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.11E-012 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 726.7 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.052e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.695E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -12.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0027 Biowin2 (Non-Linear Model) : 0.9881 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2548 (weeks-months) Biowin4 (Primary Survey Model) : 3.8245 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1516 Biowin6 (MITI Non-Linear Model): 0.0312 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4463 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): 1.39E-007 Pa (1.04E-009 mm Hg) Log Koa (Koawin est ): 14.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.6 Octanol/air (Koa) model: 65.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.8853 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.797 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.720000 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.830 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.183E+004 Log Koc: 4.073 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 = 0.453 (BCF = 2.835) log Kow used: 1.50 (estimated) Volatilization from Water: Henry LC: 2.9E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.446E+011 hours (1.436E+010 days) Half-Life from Model Lake : 3.759E+012 hours (1.566E+011 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 4.52e-005 1.88 1000 Water 32.9 900 1000 Soil 67 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.19e+003 hr
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