ChemSpider 2D Image | 4,4,4',4'-Tetramethyl-1,1'-bi(2,5-cyclohexadien-1-ylidene) | C16H20

4,4,4',4'-Tetramethyl-1,1'-bi(2,5-cyclohexadien-1-ylidene)

  • Molecular FormulaC16H20
  • Average mass212.330 Da
  • Monoisotopic mass212.156494 Da
  • ChemSpider ID127880

More details:

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

1,4-Cyclohexadiene, 3-(4,4-dimethyl-2,5-cyclohexadien-1-ylidene)-6,6-dimethyl-
1,4-Cyclohexadiene, 6-(4,4-dimethyl-2,5-cyclohexadien-1-ylidene)-3,3-dimethyl- [ACD/Index Name]
4,4,4',4'-Tetramethyl-1,1'-bi(2,5-cyclohexadien-1-yliden) [German] [ACD/IUPAC Name]
4,4,4',4'-Tetramethyl-1,1'-bi(2,5-cyclohexadien-1-ylidene) [ACD/IUPAC Name]
4,4,4',4'-Tétraméthyl-1,1'-bi(2,5-cyclohexadién-1-ylidène) [French] [ACD/IUPAC Name]
6-(4,4-DIMETHYL-1-CYCLOHEXA-2,5-DIENYLIDENE)-3,3-DIMETHYL-CYCLOHEXA-1,4-DIENE
81478-74-2 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 290.7±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.9±0.8 kJ/mol
Flash Point: 116.2±13.0 °C
Index of Refraction: 1.533
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3390.58
ACD/KOC (pH 5.5): 11710.22
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3390.58
ACD/KOC (pH 7.4): 11710.22
Polar Surface Area: 0 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 225.8±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) =  6.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00333  (Modified Grain method)
    Subcooled liquid VP: 0.00879 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):  0.01746
       log Kow used: 6.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.329E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.79  (KowWin est)
  Log Kaw used:  1.122  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2786
   Biowin2 (Non-Linear Model)     :   0.0307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2345  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2668
   Biowin6 (MITI Non-Linear Model):   0.0758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7389
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3982
     BioHC Half-Life (days)     :  25.0128

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.17 Pa (0.00879 mm Hg)
  Log Koa (Koawin est  ): 5.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-006 
       Octanol/air (Koa) model:  1.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.24E-005 
       Mackay model           :  0.000205 
       Octanol/air (Koa) model:  9.14E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.2108 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.483 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.335000 E-17 cm3/molecule-sec
      Half-Life =     0.858 Days (at 7E11 mol/cm3)
      Half-Life =     20.602 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.53E+004
      Log Koc:  4.548 

 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 = 4.528 (BCF = 3.372e+004)
       log Kow used: 6.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.324 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.49  hours
    Half-Life from Model Lake :      138.4  hours   (5.768 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.81  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    76.57  percent
    Total to Air:               19.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0176          0.877        1000       
   Water     2.28            900          1000       
   Soil      30.2            1.8e+003     1000       
   Sediment  67.5            8.1e+003     0          
     Persistence Time: 2.71e+003 hr

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