ChemSpider 2D Image | Tetracyclo[5.3.1.1~2,6~.0~4,9~]dodecane | C12H18

Tetracyclo[5.3.1.12,6.04,9]dodecane

  • Molecular FormulaC12H18
  • Average mass162.271 Da
  • Monoisotopic mass162.140854 Da
  • ChemSpider ID517662

More details:

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

2,7:3,6-Dimethanonaphthalene, decahydro- [ACD/Index Name]
Tetracyclo[5.3.1.12,6.04,9]dodecan [German] [ACD/IUPAC Name]
Tetracyclo[5.3.1.12,6.04,9]dodecane [ACD/IUPAC Name]
Tétracyclo[5.3.1.12,6.04,9]dodécane [French] [ACD/IUPAC Name]
53283-19-5 [RN]
Iceane [Wiki]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 229.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.8±0.8 kJ/mol
Flash Point: 74.8±11.7 °C
Index of Refraction: 1.548
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1202.21
ACD/KOC (pH 5.5): 5575.07
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1202.21
ACD/KOC (pH 7.4): 5575.07
Polar Surface Area: 0 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 155.9±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.358  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.034
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-001  atm-m3/mole
   Group Method:   7.05E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.758E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  0.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.6692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8406  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4224
   Biowin6 (MITI Non-Linear Model):   0.1800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3527
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.2988
     BioHC Half-Life (days)     : 198.9693

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  44.1 Pa (0.331 mm Hg)
  Log Koa (Koawin est  ): 3.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E-008 
       Octanol/air (Koa) model:  2.29E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-006 
       Mackay model           :  5.44E-006 
       Octanol/air (Koa) model:  1.83E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1388 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5756
      Log Koc:  3.760 

 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 = 2.888 (BCF = 772.8)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.12 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.306  hours
    Half-Life from Model Lake :      121.1  hours   (5.044 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.52  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    39.66  percent
    Total to Air:               58.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.72            8.52         1000       
   Water     23.1            360          1000       
   Soil      61.7            720          1000       
   Sediment  12.6            3.24e+003    0          
     Persistence Time: 264 hr

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