ChemSpider 2D Image | 1-[(E)-[1-(4-chlorophenyl)ethylidene]amino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile | C16H14ClN3O

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

  • Molecular FormulaC16H14ClN3O
  • Average mass299.755 Da
  • Monoisotopic mass299.082550 Da
  • ChemSpider ID4539400

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(E)-[1-(4-chlorophenyl)ethylidene]amino]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
1-[(E)-[1-(4-chlorophenyl)ethylidene]amino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
1-{(E)-[1-(4-Chlorophenyl)ethylidene]amino}-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
1-{(E)-[1-(4-Chlorophényl)éthylidène]amino}-4,6-diméthyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
1-{(E)-[1-(4-Chlorphenyl)ethyliden]amino}-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 1-[[(1E)-1-(4-chlorophenyl)ethylidene]amino]-1,2-dihydro-4,6-dimethyl-2-oxo- [ACD/Index Name]
1-[(1E)-2-(4-chlorophenyl)-1-azaprop-1-enyl]-4,6-dimethyl-2-oxohydropyridine-3-carbonitrile
1-[(E)-1-(4-chlorophenyl)ethylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
1-[1-(4-Chloro-phenyl)-ethylideneamino]-4,6-dimethyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
1-[1-(4-CHLOROPHENYL)ETHYLIDENEAMINO]-4,6-DIMETHYL-2-OXOPYRIDINE-3-CARBONITRILE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/15333154 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 418.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 206.9±31.5 °C
    Index of Refraction: 1.597
    Molar Refractivity: 85.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 113.42
    ACD/KOC (pH 5.5): 1028.83
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 113.42
    ACD/KOC (pH 7.4): 1028.83
    Polar Surface Area: 56 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 42.1±7.0 dyne/cm
    Molar Volume: 249.4±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-009  (Modified Grain method)
    Subcooled liquid VP: 2.54E-007 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):  0.6028
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.964 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 :   1.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.141E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -9.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7294
   Biowin2 (Non-Linear Model)     :   0.7991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2478  (months      )
   Biowin4 (Primary Survey Model) :   3.1847  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0615
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2601
 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):  3.39E-005 Pa (2.54E-007 mm Hg)
  Log Koa (Koawin est  ): 14.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0886 
       Octanol/air (Koa) model:  25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.762 
       Mackay model           :  0.876 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6608 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.814 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): 0.819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.771E+004
      Log Koc:  4.248 

 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 = 2.947 (BCF = 886)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.679E+007  hours   (3.2E+006 days)
    Half-Life from Model Lake : 8.378E+008  hours   (3.491E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.0003          6.02         1000       
   Water     7.06            1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

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