ChemSpider 2D Image | 1-Methylpentacyclo[7.3.1.1~4,12~.0~2,7~.0~6,11~]tetradecane | C15H22

1-Methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

  • Molecular FormulaC15H22
  • Average mass202.335 Da
  • Monoisotopic mass202.172150 Da
  • ChemSpider ID124638

More details:






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

1-Methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecan [German] [ACD/IUPAC Name]
1-Methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane [ACD/IUPAC Name]
1-Méthylpentacyclo[7.3.1.14,12.02,7.06,11]tétradécane [French] [ACD/IUPAC Name]
1-Methyldiadamantane
1-Methyldiamantane
1-Methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
26460-76-4 [RN]
Decahydro-1-methyl-3,5,1,7-(1,2,3,4)butanetetraylnaphthalene

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

Density: 1.1±0.1 g/cm3
Boiling Point: 272.4±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.0±0.8 kJ/mol
Flash Point: 102.7±11.7 °C
Index of Refraction: 1.570
Molar Refractivity: 61.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3567.82
ACD/KOC (pH 5.5): 12145.18
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3567.82
ACD/KOC (pH 7.4): 12145.18
Polar Surface Area: 0 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 187.2±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0269  (Modified Grain method)
    Subcooled liquid VP: 0.0476 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):  0.1282
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-001  atm-m3/mole
   Group Method:   3.30E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.586E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  0.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4673
   Biowin2 (Non-Linear Model)     :   0.1697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5399  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4134
   Biowin6 (MITI Non-Linear Model):   0.1005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1244
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.9371
     BioHC Half-Life (days)     : 865.0969

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.35 Pa (0.0476 mm Hg)
  Log Koa (Koawin est  ): 5.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-007 
       Octanol/air (Koa) model:  3.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.71E-005 
       Mackay model           :  3.78E-005 
       Octanol/air (Koa) model:  2.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9161 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.74E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.027E+004
      Log Koc:  4.481 

 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 = 3.794 (BCF = 6220)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.123 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.458  hours
    Half-Life from Model Lake :      135.2  hours   (5.633 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.88  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    65.82  percent
    Total to Air:               31.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.308           7.57         1000       
   Water     4.36            900          1000       
   Soil      44.7            1.8e+003     1000       
   Sediment  50.6            8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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