ChemSpider 2D Image | 4,6-dimethyl-1-[(E)-[1-(naphthalen-2-yl)ethylidene]amino]-2-oxopyridine-3-carbonitrile | C20H17N3O

4,6-dimethyl-1-[(E)-[1-(naphthalen-2-yl)ethylidene]amino]-2-oxopyridine-3-carbonitrile

  • Molecular FormulaC20H17N3O
  • Average mass315.368 Da
  • Monoisotopic mass315.137177 Da
  • ChemSpider ID4537292

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Pyridinecarbonitrile, 1,2-dihydro-4,6-dimethyl-1-[[(1E)-1-(2-naphthalenyl)ethylidene]amino]-2-oxo- [ACD/Index Name]
4,6-dimethyl-1-[(E)-[1-(naphthalen-2-yl)ethylidene]amino]-2-oxo-1,2-dihydropyridine-3-carbonitrile
4,6-dimethyl-1-[(E)-[1-(naphthalen-2-yl)ethylidene]amino]-2-oxopyridine-3-carbonitrile
4,6-Dimethyl-1-{(E)-[1-(2-naphthyl)ethyliden]amino}-2-oxo-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
4,6-Dimethyl-1-{(E)-[1-(2-naphthyl)ethylidene]amino}-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
4,6-Diméthyl-1-{(E)-[1-(2-naphtyl)éthylidène]amino}-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
4,6-Dimethyl-1-{[(1E)-1-(2-naphthyl)ethylidene]amino}-2-oxo-1,2-dihydropyridine-3-carbonitrile
1-((1E)-2-(2-naphthyl)-1-azaprop-1-enyl)-4,6-dimethyl-2-oxohydropyridine-3-carbonitrile
328027-25-4 [RN]
4,6-Dimethyl-1-(1-naphthalen-2-yl-ethylideneamino)-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/15333140 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 481.7±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 245.1±29.6 °C
    Index of Refraction: 1.615
    Molar Refractivity: 96.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 355.61
    ACD/KOC (pH 5.5): 2331.26
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 355.61
    ACD/KOC (pH 7.4): 2331.26
    Polar Surface Area: 56 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 42.9±7.0 dyne/cm
    Molar Volume: 275.9±7.0 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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-010  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  0.1717
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7816 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.514E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -10.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9044
   Biowin2 (Non-Linear Model)     :   0.9599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4198  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0895
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1442
 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):  1.64E-006 Pa (1.23E-008 mm Hg)
  Log Koa (Koawin est  ): 15.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83 
       Octanol/air (Koa) model:  643 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.6029 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.768 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.711125 E-17 cm3/molecule-sec
      Half-Life =     0.670 Days (at 7E11 mol/cm3)
      Half-Life =     16.074 Hrs
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.214E+005
      Log Koc:  5.084 

 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 = 3.357 (BCF = 2273)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.976E+008  hours   (2.49E+007 days)
    Half-Life from Model Lake : 6.519E+009  hours   (2.716E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.000991        2.9          1000       
   Water     6.75            900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  27.3            8.1e+003     0          
     Persistence Time: 2.47e+003 hr

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