ChemSpider 2D Image | 2,2-Dicyclohexylpropane | C15H28

2,2-Dicyclohexylpropane

  • Molecular FormulaC15H28
  • Average mass208.383 Da
  • Monoisotopic mass208.219101 Da
  • ChemSpider ID126357

More details:

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

1,1'-(2,2-Propandiyl)dicyclohexan [German] [ACD/IUPAC Name]
1,1'-(2,2-Propanediyl)dicyclohexane [ACD/IUPAC Name]
1,1'-(2,2-Propanediyl)dicyclohexane [French] [ACD/IUPAC Name]
1,1'-Propane-2,2-diyldicyclohexane
2,2-Dicyclohexylpropane
Cyclohexane, 1,1'-(1-methylethylidene)bis- [ACD/Index Name]
(1-Cyclohexyl-1-methylethyl)cyclohexane
1,1-(1-methylethylidene)biscyclohexane
1,1'-(1-Methylethylidene)biscyclohexane
54934-90-6 [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: 273.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.1±0.8 kJ/mol
Flash Point: 112.4±11.7 °C
Index of Refraction: 1.481
Molar Refractivity: 66.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.17
ACD/LogD (pH 5.5): 6.35
ACD/BCF (pH 5.5): 39443.45
ACD/KOC (pH 5.5): 67823.83
ACD/LogD (pH 7.4): 6.35
ACD/BCF (pH 7.4): 39443.45
ACD/KOC (pH 7.4): 67823.83
Polar Surface Area: 0 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 235.2±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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00725  (Modified Grain method)
    MP  (exp database):  15.6 deg C
    BP  (exp database):  286 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.007774
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E+000  atm-m3/mole
   Group Method:   8.68E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.557E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  1.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4644
   Biowin2 (Non-Linear Model)     :   0.1579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3828
   Biowin6 (MITI Non-Linear Model):   0.2797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7785
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9126
     BioHC Half-Life (days)     :  81.7790

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.967 Pa (0.00725 mm Hg)
  Log Koa (Koawin est  ): 5.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1E-006 
       Octanol/air (Koa) model:  7.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000112 
       Mackay model           :  0.000248 
       Octanol/air (Koa) model:  5.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6852 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.866E+004
      Log Koc:  4.457 

 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 = 4.502 (BCF = 3.175e+004)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.44 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.474  hours
    Half-Life from Model Lake :      137.1  hours   (5.713 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.64  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    72.78  percent
    Total to Air:               24.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.188           11.8         1000       
   Water     2.08            900          1000       
   Soil      27.4            1.8e+003     1000       
   Sediment  70.3            8.1e+003     0          
     Persistence Time: 2.89e+003 hr

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