ChemSpider 2D Image | 4-[(E)-2-Chloro-2-(3,4-dimethylphenyl)vinyl]-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarbonitrile | C19H18ClN3

4-[(E)-2-Chloro-2-(3,4-dimethylphenyl)vinyl]-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarbonitrile

  • Molecular FormulaC19H18ClN3
  • Average mass323.819 Da
  • Monoisotopic mass323.118927 Da
  • ChemSpider ID13172504

  • Double-bond stereo - Double-bond stereo

More details:

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

3,5-Pyridinedicarbonitrile, 4-[(E)-2-chloro-2-(3,4-dimethylphenyl)ethenyl]-1,4-dihydro-2,6-dimethyl- [ACD/Index Name]
4-[(E)-2-Chlor-2-(3,4-dimethylphenyl)vinyl]-2,6-dimethyl-1,4-dihydro-3,5-pyridindicarbonitril [German] [ACD/IUPAC Name]
4-[(E)-2-Chloro-2-(3,4-dimethylphenyl)vinyl]-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarbonitrile [ACD/IUPAC Name]
4-[(E)-2-Chloro-2-(3,4-diméthylphényl)vinyl]-2,6-diméthyl-1,4-dihydro-3,5-pyridinedicarbonitrile [French] [ACD/IUPAC Name]
4-[(E)-2-chloro-2-(3,4-dimethylphenyl)ethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
4-[2-chloro-2-(3,4-dimethylphenyl)vinyl]-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarbonitrile
943418-46-0 [RN]
ATZCZBLTXBZTJG-UFWORHAWSA-N

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 508.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 261.6±30.1 °C
    Index of Refraction: 1.597
    Molar Refractivity: 91.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1249.18
    ACD/KOC (pH 5.5): 5730.10
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1249.20
    ACD/KOC (pH 7.4): 5730.17
    Polar Surface Area: 60 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 50.7±5.0 dyne/cm
    Molar Volume: 269.6±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-010  (Modified Grain method)
    Subcooled liquid VP: 7.45E-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):  18.96
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  196.14 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.108E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -8.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3592
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0204  (months      )
   Biowin4 (Primary Survey Model) :   3.0557  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0535
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2243
 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):  9.93E-006 Pa (7.45E-008 mm Hg)
  Log Koa (Koawin est  ): 12.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.302 
       Octanol/air (Koa) model:  2.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7195 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.159 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.691325 E-17 cm3/molecule-sec
      Half-Life =     0.426 Days (at 7E11 mol/cm3)
      Half-Life =     10.219 Hrs
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.752E+005
      Log Koc:  5.440 

 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 = 2.378 (BCF = 238.9)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.021E+007  hours   (1.676E+006 days)
    Half-Life from Model Lake : 4.387E+008  hours   (1.828E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.002           1.89         1000       
   Water     8.68            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.6             1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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