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ChemSpider 2D Image | triamantane | C18H24

triamantane

  • Molecular FormulaC18H24
  • Average mass240.383 Da
  • Monoisotopic mass240.187805 Da
  • ChemSpider ID8013366

More details:






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

Heptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecan [German] [ACD/IUPAC Name]
Heptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane [ACD/IUPAC Name]
Heptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadécane [French] [ACD/IUPAC Name]
triamantane
13349-10-5 [RN]
AGN-PC-0MUC9E

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 70.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14714.89
ACD/KOC (pH 5.5): 33486.37
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 14714.89
ACD/KOC (pH 7.4): 33486.37
Polar Surface Area: 0 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 200.0±5.0 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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00123  (Modified Grain method)
    Subcooled liquid VP: 0.00467 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):  0.01053
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5727e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-002  atm-m3/mole
   Group Method:   2.13E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.710E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  0.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4487
   Biowin2 (Non-Linear Model)     :   0.1050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4536  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3538
   Biowin6 (MITI Non-Linear Model):   0.0296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2023
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   4.8936
     BioHC Half-Life (days)     : 78274.0781

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.623 Pa (0.00467 mm Hg)
  Log Koa (Koawin est  ): 6.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E-006 
       Octanol/air (Koa) model:  5.87E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000174 
       Mackay model           :  0.000385 
       Octanol/air (Koa) model:  4.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9922 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00028 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.134E+005
      Log Koc:  5.329 

 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 = 4.585 (BCF = 3.849e+004)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.074 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.598  hours
    Half-Life from Model Lake :      147.7  hours   (6.155 days)

 Removal In Wastewater Treatment:
    Total removal:              94.76  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    87.71  percent
    Total to Air:                6.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0968          5.58         1000       
   Water     2.2             900          1000       
   Soil      30.6            1.8e+003     1000       
   Sediment  67.1            8.1e+003     0          
     Persistence Time: 2.8e+003 hr




                    

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