ChemSpider 2D Image | 5,6,7,8-Tetrakis(methylene)bicyclo[2.2.2]oct-2-ene | C12H12

5,6,7,8-Tetrakis(methylene)bicyclo[2.2.2]oct-2-ene

  • Molecular FormulaC12H12
  • Average mass156.224 Da
  • Monoisotopic mass156.093903 Da
  • ChemSpider ID9074203

More details:

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

5,6,7,8-Tetrakis(methylene)bicyclo[2.2.2]oct-2-ene [ACD/IUPAC Name]
5,6,7,8-Tetramethylenbicyclo[2.2.2]oct-2-en [German] [ACD/IUPAC Name]
5,6,7,8-Tétraméthylènebicyclo[2.2.2]oct-2-ène [French] [ACD/IUPAC Name]
Bicyclo[2.2.2]oct-2-ene, 5,6,7,8-tetrakis(methylene)- [ACD/Index Name]
2,3,5,6-tetrakis(methylene)bicyclo[2.2.2]oct-2-ene
5,6,7,8-tetrakis(methylene)-Bicyclo[2.2.2]oct-2-ene
5,6,7,8-tetramethylenebicyclo[2.2.2]oct-2-ene
5,6,7,8-TETRAMETHYLIDENEBICYCLO[2.2.2]OCT-2-ENE
62234-75-7 [RN]
MFCD24525360

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

Density: 0.9±0.1 g/cm3
Boiling Point: 231.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.9±0.8 kJ/mol
Flash Point: 73.8±20.8 °C
Index of Refraction: 1.540
Molar Refractivity: 51.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 284.81
ACD/KOC (pH 5.5): 1988.74
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 284.81
ACD/KOC (pH 7.4): 1988.74
Polar Surface Area: 0 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 27.6±5.0 dyne/cm
Molar Volume: 164.4±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.544  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.144
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.775E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  0.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6732
   Biowin2 (Non-Linear Model)     :   0.6879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8539  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3341
   Biowin6 (MITI Non-Linear Model):   0.1237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1798
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0595
     BioHC Half-Life (days)     :  11.4683

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  66.7 Pa (0.5 mm Hg)
  Log Koa (Koawin est  ): 4.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E-008 
       Octanol/air (Koa) model:  5.07E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-006 
       Mackay model           :  3.6E-006 
       Octanol/air (Koa) model:  4.06E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 344.2800 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.369 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.000000 E-17 cm3/molecule-sec
      Half-Life =     0.020 Days (at 7E11 mol/cm3)
      Half-Life =     29.469 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.61E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4120
      Log Koc:  3.615 

 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 = 3.138 (BCF = 1375)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.113 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.282  hours
    Half-Life from Model Lake :      118.8  hours   (4.95 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.51  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    49.27  percent
    Total to Air:               49.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0701          0.296        1000       
   Water     16.9            360          1000       
   Soil      64.4            720          1000       
   Sediment  18.5            3.24e+003    0          
     Persistence Time: 356 hr

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