ChemSpider 2D Image | 6-Methyl-4,6-bis[(E)-2-(2,6,6-trimethyl-1-cyclohexen-1-yl)vinyl]-1,3-cyclohexadiene-1-carbaldehyde | C30H42O

6-Methyl-4,6-bis[(E)-2-(2,6,6-trimethyl-1-cyclohexen-1-yl)vinyl]-1,3-cyclohexadiene-1-carbaldehyde

  • Molecular FormulaC30H42O
  • Average mass418.654 Da
  • Monoisotopic mass418.323578 Da
  • ChemSpider ID13081942

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Cyclohexadiene-1-carboxaldehyde, 6-methyl-4,6-bis[(E)-2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethenyl]- [ACD/Index Name]
6-Methyl-4,6-bis[(E)-2-(2,6,6-trimethyl-1-cyclohexen-1-yl)vinyl]-1,3-cyclohexadien-1-carbaldehyd [German] [ACD/IUPAC Name]
6-Methyl-4,6-bis[(E)-2-(2,6,6-trimethyl-1-cyclohexen-1-yl)vinyl]-1,3-cyclohexadiene-1-carbaldehyde [ACD/IUPAC Name]
6-Méthyl-4,6-bis[(E)-2-(2,6,6-triméthyl-1-cyclohexén-1-yl)vinyl]-1,3-cyclohexadiène-1-carbaldéhyde [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 534.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 224.6±25.1 °C
Index of Refraction: 1.652
Molar Refractivity: 142.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 10.73
ACD/LogD (pH 5.5): 9.52
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3593985.50
ACD/LogD (pH 7.4): 9.52
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3593985.50
Polar Surface Area: 17 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 389.5±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) =  11.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-010  (Modified Grain method)
    Subcooled liquid VP: 6.85E-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):  1.428e-007
       log Kow used: 11.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.000202 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.264E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.96  (KowWin est)
  Log Kaw used:  -0.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2811
   Biowin2 (Non-Linear Model)     :   0.2838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6599  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9800  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2589
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8823
 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):  9.13E-006 Pa (6.85E-008 mm Hg)
  Log Koa (Koawin est  ): 12.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  1.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 542.9742 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.183 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    82.123001 E-17 cm3/molecule-sec
      Half-Life =     0.014 Days (at 7E11 mol/cm3)
      Half-Life =     20.095 Min
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.238E+006
      Log Koc:  6.510 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.00477 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.339  hours
    Half-Life from Model Lake :      197.1  hours   (8.212 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.000876        0.196        1000       
   Water     0.75            4.32e+003    1000       
   Soil      39.3            8.64e+003    1000       
   Sediment  60              3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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