ChemSpider 2D Image | (3-{(E)-2-[4-(Dimethylamino)phenyl]vinyl}-5,5-dimethyl-2-cyclohexen-1-ylidene)malononitrile | C21H23N3

(3-{(E)-2-[4-(Dimethylamino)phenyl]vinyl}-5,5-dimethyl-2-cyclohexen-1-ylidene)malononitrile

  • Molecular FormulaC21H23N3
  • Average mass317.427 Da
  • Monoisotopic mass317.189209 Da
  • ChemSpider ID4783041

  • Double-bond stereo - Double-bond stereo

More details:

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

(3-{(E)-2-[4-(Dimethylamino)phenyl]vinyl}-5,5-dimethyl-2-cyclohexen-1-yliden)malononitril [German] [ACD/IUPAC Name]
(3-{(E)-2-[4-(Dimethylamino)phenyl]vinyl}-5,5-dimethyl-2-cyclohexen-1-ylidene)malononitrile [ACD/IUPAC Name]
(3-{(E)-2-[4-(Diméthylamino)phényl]vinyl}-5,5-diméthyl-2-cyclohexén-1-ylidène)malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, 2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]- [ACD/Index Name]
2-(3-(4-(Dimethylamino)styryl)-5,5-dimethylcyclohex-2-en-1-ylidene)malononitrile
27334-26-5 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 504.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 216.7±19.4 °C
Index of Refraction: 1.642
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1161.38
ACD/KOC (pH 5.5): 4717.31
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1900.75
ACD/KOC (pH 7.4): 7720.46
Polar Surface Area: 51 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 280.9±3.0 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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-009  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  0.02818
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.033E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -7.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8212
   Biowin2 (Non-Linear Model)     :   0.9790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8660  (months      )
   Biowin4 (Primary Survey Model) :   2.8179  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0136
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7336
 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):  2.55E-005 Pa (1.91E-007 mm Hg)
  Log Koa (Koawin est  ): 13.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  10.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.81 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 369.0554 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.867 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.182842 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.118 Min
   Fraction sorbed to airborne particulates (phi): 0.857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.059E+004
      Log Koc:  4.906 

 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 = 4.053 (BCF = 1.13e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.183E+006  hours   (4.928E+004 days)
    Half-Life from Model Lake :  1.29E+007  hours   (5.376E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       0.00262         0.268        1000       
   Water     2.46            1.44e+003    1000       
   Soil      37.3            2.88e+003    1000       
   Sediment  60.3            1.3e+004     0          
     Persistence Time: 4.19e+003 hr

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