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1,2-Dimethyl-6-oxo-1,6-dihydro-3,4'-bipyridine-5-carbonitrile
Cc1c(cc(c(=O)n1C)C#N)c2ccncc2
InChI=1S/C13H11N3O/c1-9-12(10-3-5-15-6-4-10)7-11(8-14)13(17)16(9)2/h3-7H,1-2H3
QFXODFMMECIZAR-UHFFFAOYSA-N
CSID:117643, http://www.chemspider.com/Chemical-Structure.117643.html (accessed 18:24, Apr 25, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.45 (Adapted Stein & Brown method) Melting Pt (deg C): 168.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-007 (Modified Grain method) Subcooled liquid VP: 4.37E-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): 1150 log Kow used: 1.39 (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 : 5.10E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.737E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -12.681 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0029 Biowin2 (Non-Linear Model) : 0.9960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3506 (weeks-months) Biowin4 (Primary Survey Model) : 3.6442 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2467 Biowin6 (MITI Non-Linear Model): 0.0590 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2949 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): 0.000583 Pa (4.37E-006 mm Hg) Log Koa (Koawin est ): 14.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00515 Octanol/air (Koa) model: 28.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.157 Mackay model : 0.292 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.6175 E-12 cm3/molecule-sec Half-Life = 0.418 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.010 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): 0.224 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1491 Log Koc: 3.173 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 = 0.367 (BCF = 2.326) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 5.1E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.723E+011 hours (7.179E+009 days) Half-Life from Model Lake : 1.88E+012 hours (7.832E+010 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 7.47e-008 4.66 1000 Water 34.9 900 1000 Soil 65 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.15e+003 hr
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