ChemSpider 2D Image | Diamantane | C14H20

Diamantane

  • Molecular FormulaC14H20
  • Average mass188.309 Da
  • Monoisotopic mass188.156494 Da
  • ChemSpider ID109769

More details:



Featured data source



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

3,5,1,7-(1,2,3,4)Butanetetraylnaphthalene, decahydro-
Decahydro-3,5,1,7-[1,2,3,4]butanetetraylnaphthalene
Diamantane
Pentacyclo[7.3.1.14,12.02,7.06,11]tetradecan [German] [ACD/IUPAC Name]
Pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane [ACD/IUPAC Name]
Pentacyclo[7.3.1.14,12.02,7.06,11]tétradécane [French] [ACD/IUPAC Name]
pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (non-preferred name)
Pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
[6]diadamantane
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 269.5±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.7±0.8 kJ/mol
Flash Point: 98.1±11.7 °C
Index of Refraction: 1.572
Molar Refractivity: 56.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2744.14
ACD/KOC (pH 5.5): 10064.85
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2744.14
ACD/KOC (pH 7.4): 10064.85
Polar Surface Area: 0 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 172.4±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.05  (Modified Grain method)
    Subcooled liquid VP: 0.0717 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):  0.3683
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-002  atm-m3/mole
   Group Method:   2.34E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.364E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  0.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6579
   Biowin2 (Non-Linear Model)     :   0.5829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7830  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3995
   Biowin6 (MITI Non-Linear Model):   0.0883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5776
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.9125
     BioHC Half-Life (days)     : 817.5872

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.56 Pa (0.0717 mm Hg)
  Log Koa (Koawin est  ): 4.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E-007 
       Octanol/air (Koa) model:  1.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.13E-005 
       Mackay model           :  2.51E-005 
       Octanol/air (Koa) model:  1.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3589 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.436 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.958E+004
      Log Koc:  4.292 

 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 = 3.445 (BCF = 2784)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.093 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.409  hours
    Half-Life from Model Lake :      130.4  hours   (5.435 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.07  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    58.74  percent
    Total to Air:               39.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.901           6.87         1000       
   Water     11.6            360          1000       
   Soil      58.4            720          1000       
   Sediment  29.1            3.24e+003    0          
     Persistence Time: 508 hr




                    

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