ChemSpider 2D Image | 1-{(E)-[1-(4-Bromophenyl)ethylidene]amino}-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile | C16H14BrN3O

1-{(E)-[1-(4-Bromophenyl)ethylidene]amino}-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

  • Molecular FormulaC16H14BrN3O
  • Average mass344.206 Da
  • Monoisotopic mass343.032013 Da
  • ChemSpider ID4540384

  • Double-bond stereo - Double-bond stereo

More details:

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

1-{(E)-[1-(4-Bromophenyl)ethylidene]amino}-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
1-{(E)-[1-(4-Bromophényl)éthylidène]amino}-4,6-diméthyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
1-{(E)-[1-(4-Bromphenyl)ethyliden]amino}-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 1-[[(1E)-1-(4-bromophenyl)ethylidene]amino]-1,2-dihydro-4,6-dimethyl-2-oxo- [ACD/Index Name]
1-[(1E)-2-(4-bromophenyl)-1-azaprop-1-enyl]-4,6-dimethyl-2-oxohydropyridine-3-carbonitrile
1-[(E)-1-(4-bromophenyl)ethylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
1-[1-(4-Bromo-phenyl)-ethylideneamino]-4,6-dimethyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
1-[1-(4-BROMOPHENYL)ETHYLIDENEAMINO]-4,6-DIMETHYL-2-OXOPYRIDINE-3-CARBONITRILE
1-{[(1E)-1-(4-bromophenyl)ethylidene]amino}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
1-{[(E)-1-(4-bromophenyl)ethylidene]amino}-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
More...

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

AN-329/15333139 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 432.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 215.3±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 88.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.09
    ACD/KOC (pH 5.5): 1084.55
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 122.09
    ACD/KOC (pH 7.4): 1084.55
    Polar Surface Area: 56 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 43.8±7.0 dyne/cm
    Molar Volume: 252.7±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-009  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.2028
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.915 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 :   7.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.020E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -9.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7803
   Biowin2 (Non-Linear Model)     :   0.7478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2201  (months      )
   Biowin4 (Primary Survey Model) :   3.1324  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0332
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1421
 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):  1.69E-005 Pa (1.27E-007 mm Hg)
  Log Koa (Koawin est  ): 14.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  80.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.865 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4878 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.846 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): 0.899 (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 = 3.136 (BCF = 1369)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.53E+008  hours   (6.375E+006 days)
    Half-Life from Model Lake : 1.669E+009  hours   (6.954E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.000284        6.05         1000       
   Water     6.24            1.44e+003    1000       
   Soil      75.5            2.88e+003    1000       
   Sediment  18.2            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement