ChemSpider 2D Image | 6-Methyl-2-oxo-5-(6-quinolinyl)-1,2-dihydro-3-pyridinecarbonitrile | C16H11N3O

6-Methyl-2-oxo-5-(6-quinolinyl)-1,2-dihydro-3-pyridinecarbonitrile

  • Molecular FormulaC16H11N3O
  • Average mass261.278 Da
  • Monoisotopic mass261.090210 Da
  • ChemSpider ID166956

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

144967-96-4 [RN]
3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-oxo-5-(6-quinolinyl)- [ACD/Index Name]
5-(6-Chinolinyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
6-Méthyl-2-oxo-5-(6-quinoléinyl)-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
6-Methyl-2-oxo-5-(6-quinolinyl)-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
6-Methyl-2-oxo-5-(quinolin-6-yl)-1,2-dihydropyridine-3-carbonitrile
1,6-Dihydro-2-methyl-6-oxo-3-(6-quinolinyl)pyridine-5-carbonitrile
1715-36-2 [RN]
3-PYRIDINECARBONITRILE,1,2-DIHYDRO-6-METHYL-2-OXO-5-(6-QUINOLINYL)-

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Win 63291 [DBID]
Win-63291 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 523.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.4±30.1 °C
Index of Refraction: 1.688
Molar Refractivity: 75.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 11.47
ACD/KOC (pH 5.5): 188.48
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 10.33
ACD/KOC (pH 7.4): 169.71
Polar Surface Area: 66 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 65.5±5.0 dyne/cm
Molar Volume: 197.5±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-010  (Modified Grain method)
    Subcooled liquid VP: 2.25E-008 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):  79.53
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75262 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 :   2.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.424E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -14.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1403
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4852  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1890
   Biowin6 (MITI Non-Linear Model):   0.0419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4575
 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):  3E-006 Pa (2.25E-008 mm Hg)
  Log Koa (Koawin est  ): 16.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  8.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1178 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.914 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): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.306E+004
      Log Koc:  4.116 

 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 = 1.234 (BCF = 17.16)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.169E+012  hours   (1.737E+011 days)
    Half-Life from Model Lake : 4.548E+013  hours   (1.895E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       1.06e-007       4.62         1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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