2-Methyl-6-oxo-1,6-dihydro-3,4'-bipyridine-5-carbonitrile
Cc1c(cc(c(=O)[nH]1)C#N)c2ccncc2
InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)
PZRHRDRVRGEVNW-UHFFFAOYSA-N
CSID:4052, http://www.chemspider.com/Chemical-Structure.4052.html (accessed 16:22, 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) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.49 (Adapted Stein & Brown method) Melting Pt (deg C): 181.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-008 (Modified Grain method) MP (exp database): >300 deg C Subcooled liquid VP: 1.33E-006 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): 2067 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.249E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -13.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.193 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0096 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3816 (weeks-months) Biowin4 (Primary Survey Model) : 3.6645 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2880 Biowin6 (MITI Non-Linear Model): 0.0844 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3745 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): 0.000177 Pa (1.33E-006 mm Hg) Log Koa (Koawin est ): 14.193 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0169 Octanol/air (Koa) model: 38.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.379 Mackay model : 0.575 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.5599 E-12 cm3/molecule-sec Half-Life = 0.687 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.249 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.159000 E-17 cm3/molecule-sec Half-Life = 0.363 Days (at 7E11 mol/cm3) Half-Life = 8.707 Hrs Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1176 Log Koc: 3.070 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 = 0.204 (BCF = 1.6) log Kow used: 1.17 (estimated) Volatilization from Water: Henry LC: 2.32E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.668E+011 hours (1.528E+010 days) Half-Life from Model Lake : 4.001E+012 hours (1.667E+011 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 5.27e-008 5.7 1000 Water 38.5 900 1000 Soil 61.4 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.09e+003 hr
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