ChemSpider 2D Image | (2Z,4E)-3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4-pentadienenitrile | C15H21N

(2Z,4E)-3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4-pentadienenitrile

  • Molecular FormulaC15H21N
  • Average mass215.334 Da
  • Monoisotopic mass215.167404 Da
  • ChemSpider ID8974042

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,4E)-3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4-pentadienenitrile [ACD/IUPAC Name]
(2Z,4E)-3-Méthyl-5-(2,6,6-triméthyl-1-cyclohexén-1-yl)-2,4-pentadiènenitrile [French] [ACD/IUPAC Name]
(2Z,4E)-3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4-pentadiennitril [German] [ACD/IUPAC Name]
2,4-Pentadienenitrile, 3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2Z,4E)- [ACD/Index Name]
5299-99-0 [RN]
(±)-(7E,9Z)-(a-Ionylidene)acetonitrile
(2Z,4E)-3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)penta-2,4-dienenitrile
(2Z,4E)-3-METHYL-5-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-PENTA-2,4-DIENENITRILE
(2Z,4E)-3-METHYL-5-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)PENTA-2,4-DIENENITRILE
(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienenitrile
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 336.4±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.0±3.0 kJ/mol
    Flash Point: 157.9±11.8 °C
    Index of Refraction: 1.538
    Molar Refractivity: 70.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.10
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 3741.35
    ACD/KOC (pH 5.5): 12565.14
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 3741.35
    ACD/KOC (pH 7.4): 12565.14
    Polar Surface Area: 24 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 37.1±3.0 dyne/cm
    Molar Volume: 226.3±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000162  (Modified Grain method)
    Subcooled liquid VP: 0.000535 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):  0.3683
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.189 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 :   1.81E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -1.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7681
   Biowin2 (Non-Linear Model)     :   0.9464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2902
   Biowin6 (MITI Non-Linear Model):   0.1011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3970
 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):  0.0713 Pa (0.000535 mm Hg)
  Log Koa (Koawin est  ): 6.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E-005 
       Octanol/air (Koa) model:  1.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00152 
       Mackay model           :  0.00335 
       Octanol/air (Koa) model:  9.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.9215 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.036 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.913250 E-17 cm3/molecule-sec
      Half-Life =     0.082 Days (at 7E11 mol/cm3)
      Half-Life =      1.977 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3684
      Log Koc:  3.566 

 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 = 3.565 (BCF = 3672)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.00181 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.972  hours
    Half-Life from Model Lake :      144.6  hours   (6.023 days)

 Removal In Wastewater Treatment:
    Total removal:              89.69  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    85.33  percent
    Total to Air:                3.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0463          1.01         1000       
   Water     5.27            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  36.3            8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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