ChemSpider 2D Image | 1,1-Dicyclohexylbutane | C16H30

1,1-Dicyclohexylbutane

  • Molecular FormulaC16H30
  • Average mass222.409 Da
  • Monoisotopic mass222.234756 Da
  • ChemSpider ID126346

More details:

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

(1-Cyclohexylbutyl)cyclohexane
1,1'-(1,1-Butandiyl)dicyclohexan [German] [ACD/IUPAC Name]
1,1'-(1,1-Butanediyl)dicyclohexane [ACD/IUPAC Name]
1,1'-(1,1-Butanediyl)dicyclohexane [French] [ACD/IUPAC Name]
1,1'-Butane-1,1-diyldicyclohexane
1,1-Dicyclohexylbutane
Cyclohexane, 1,1'-butylidenebis- [ACD/Index Name]
1,1'-Butylidenebiscyclohexane
54890-00-5 [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: 280.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.8±0.8 kJ/mol
Flash Point: 126.1±12.3 °C
Index of Refraction: 1.477
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.88
ACD/LogD (pH 5.5): 6.90
ACD/BCF (pH 5.5): 103181.15
ACD/KOC (pH 5.5): 134993.81
ACD/LogD (pH 7.4): 6.90
ACD/BCF (pH 7.4): 103181.15
ACD/KOC (pH 7.4): 134993.81
Polar Surface Area: 0 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 254.1±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) =  7.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0051  (Modified Grain method)
    MP  (exp database):  -10.5 deg C
    BP  (exp database):  293 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.002319
       log Kow used: 7.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063954 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E+000  atm-m3/mole
   Group Method:   1.23E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.436E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.75  (KowWin est)
  Log Kaw used:  1.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6417
   Biowin2 (Non-Linear Model)     :   0.4627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7077  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3212
   Biowin6 (MITI Non-Linear Model):   0.2669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4786
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7588
     BioHC Half-Life (days)     :  57.3845

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.68 Pa (0.0051 mm Hg)
  Log Koa (Koawin est  ): 5.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.41E-006 
       Octanol/air (Koa) model:  1.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000159 
       Mackay model           :  0.000353 
       Octanol/air (Koa) model:  1.41E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6899 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.792E+004
      Log Koc:  4.832 

 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 = 3.777 (BCF = 5990)
       log Kow used: 7.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.91 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.522  hours
    Half-Life from Model Lake :      141.7  hours   (5.902 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.32  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    80.33  percent
    Total to Air:               15.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.136           9.27         1000       
   Water     1.96            900          1000       
   Soil      27.6            1.8e+003     1000       
   Sediment  70.3            8.1e+003     0          
     Persistence Time: 3.03e+003 hr

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