ChemSpider 2D Image | 1,1'-(1,2-Dicyclohexyl-1,2-ethanediyl)diadamantane | C34H54

1,1'-(1,2-Dicyclohexyl-1,2-ethanediyl)diadamantane

  • Molecular FormulaC34H54
  • Average mass462.793 Da
  • Monoisotopic mass462.422546 Da
  • ChemSpider ID508636

More details:

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

1,1'-(1,2-Dicyclohexyl-1,2-ethandiyl)diadamantan [German] [ACD/IUPAC Name]
1,1'-(1,2-Dicyclohexyl-1,2-ethanediyl)diadamantane [ACD/IUPAC Name]
1,1'-(1,2-Dicyclohexyl-1,2-éthanediyl)diadamantane [French] [ACD/IUPAC Name]
1-[2-(1-Adamantyl)-1,2-dicyclohexylethyl]adamantane
Tricyclo[3.3.1.13,7]decane, 1,1'-(1,2-dicyclohexyl-1,2-ethanediyl)bis- [ACD/Index Name]
Meso-1,2-di-1-adamantyl-1,2-dicyclohexylethane

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.568
Molar Refractivity: 142.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 13.46
ACD/LogD (pH 5.5): 12.05
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.05
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 436.1±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) =  13.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-009  (Modified Grain method)
    Subcooled liquid VP: 1.64E-007 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):  5.728e-010
       log Kow used: 13.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6281e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E+000  atm-m3/mole
   Group Method:   7.39E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.350E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  13.81  (KowWin est)
  Log Kaw used:  1.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1594
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7522  (months      )
   Biowin4 (Primary Survey Model) :   2.8731  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0973
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4888
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   5.7548
     BioHC Half-Life (days)     : 568567.5000

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.19E-005 Pa (1.64E-007 mm Hg)
  Log Koa (Koawin est  ): 11.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.832 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1879 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.108E+009
      Log Koc:  9.492 

 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: 13.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.3 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.196  hours
    Half-Life from Model Lake :      204.3  hours   (8.514 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       0.0315          3.82         1000       
   Water     1.36            1.44e+003    1000       
   Soil      31.6            2.88e+003    1000       
   Sediment  67.1            1.3e+004     0          
     Persistence Time: 4.87e+003 hr

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