ChemSpider 2D Image | Bicyclo[2.2.2]octane | C8H14

Bicyclo[2.2.2]octane

  • Molecular FormulaC8H14
  • Average mass110.197 Da
  • Monoisotopic mass110.109550 Da
  • ChemSpider ID8880

More details:






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

Bicyclo[2.2.2]octan [German] [ACD/IUPAC Name]
Bicyclo[2.2.2]octane [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[2.2.2]octane [French] [ACD/Index Name] [ACD/IUPAC Name]
Cyclohexane, 1,4-endo-(1,2-ethanediyl)-
1,4-Endoethylenecyclohexane
280-33-1 [RN]
Bicyclo(2.2.2)octane
  • Gas Chromatography
    • Retention Index (Kovats):

      861 (estimated with error: 39) NIST Spectra mainlib_114215, replib_1504, replib_210339
      883 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 280331; Active phase: SE-30; Substrate: Chromosorb W (60-80 mesh); Data type: Kovats RI; Authors: Heintz, M.; Gruselle, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et donnees de retention en chromatographie en phase gaseuse. VI. Alcools et esters methyliques de structures cycliques, Chromatographia, 9(8), 1976, 367-372.) NIST Spectra nist ri
      1007 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 280331; Active phase: Carbowax 20M; Substrate: Chromosorb W (60-80 mesh); Data type: Kovats RI; Authors: Heintz, M.; Gruselle, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et donnees de retention en chromatographie en phase gaseuse. VI. Alcools et esters methyliques de structures cycliques, Chromatographia, 9(8), 1976, 367-372.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 140.5±7.0 °C at 760 mmHg
Vapour Pressure: 7.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.2±0.8 kJ/mol
Flash Point: 19.4±11.7 °C
Index of Refraction: 1.480
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 211.31
ACD/KOC (pH 5.5): 1606.12
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 211.31
ACD/KOC (pH 7.4): 1606.12
Polar Surface Area: 0 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 123.0±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.3  (Mean VP of Antoine & Grain methods)
    VP  (exp database):  3.34E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  28.96
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-001  atm-m3/mole
   Group Method:   6.43E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.658E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  0.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6951
   Biowin2 (Non-Linear Model)     :   0.8090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9556  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5275
   Biowin6 (MITI Non-Linear Model):   0.6235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1949
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6585
     BioHC Half-Life (days)     :  45.5506

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  445 Pa (3.34 mm Hg)
  Log Koa (Koawin est  ): 2.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E-009 
       Octanol/air (Koa) model:  1.1E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-007 
       Mackay model           :  5.39E-007 
       Octanol/air (Koa) model:  8.81E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6985 E-12 cm3/molecule-sec
      Half-Life =     0.681 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.91E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  529.1
      Log Koc:  2.724 

 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 = 2.038 (BCF = 109.2)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.198 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.074  hours
    Half-Life from Model Lake :      99.74  hours   (4.156 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.78  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     7.82  percent
    Total to Air:               90.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17              17.5         1000       
   Water     64.3            360          1000       
   Soil      15.6            720          1000       
   Sediment  3.22            3.24e+003    0          
     Persistence Time: 95.6 hr




                    

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