ChemSpider 2D Image | 3-Methylenetetracyclo[,7~.0~4,6~]heptane | C8H8


  • Molecular FormulaC8H8
  • Average mass104.149 Da
  • Monoisotopic mass104.062599 Da
  • ChemSpider ID125560

More details:

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

3-Methylenetetracyclo[,7.04,6]heptane [ACD/IUPAC Name]
3-Méthylènetétracyclo[,7.04,6]heptane [French] [ACD/IUPAC Name]
3-Methylentetracyclo[,7.04,6]heptan [German] [ACD/IUPAC Name]
Tetracyclo[,7.04,6]heptane, 3-methylene- [ACD/Index Name]
38898-42-9 [RN]
Tetracyclo(,7.04,6)heptane, 3-methylene-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 127.1±7.0 °C at 760 mmHg
Vapour Pressure: 13.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.0±0.8 kJ/mol
Flash Point: 12.3±5.8 °C
Index of Refraction: 1.638
Molar Refractivity: 30.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.24
ACD/KOC (pH 5.5): 590.65
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.24
ACD/KOC (pH 7.4): 590.65
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 35.3±5.0 dyne/cm
Molar Volume: 84.3±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  105.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  34.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  192.8
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.438E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -0.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6980
   Biowin2 (Non-Linear Model)     :   0.8220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9690  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4893
   Biowin6 (MITI Non-Linear Model):   0.2313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9257
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7529
     BioHC Half-Life (days)     :  56.6098

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.33E+003 Pa (32.5 mm Hg)
  Log Koa (Koawin est  ): 2.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E-010 
       Octanol/air (Koa) model:  1.41E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.5E-008 
       Mackay model           :  5.54E-008 
       Octanol/air (Koa) model:  1.12E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5414 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.490 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.02E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  504.6
      Log Koc:  2.703 

 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 = 1.314 (BCF = 20.59)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.0178 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.075  hours
    Half-Life from Model Lake :       97.3  hours   (4.054 days)

 Removal In Wastewater Treatment:
    Total removal:              87.50  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.49  percent
    Total to Air:               85.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.14            4.09         1000       
   Water     71.6            360          1000       
   Soil      22.7            720          1000       
   Sediment  0.608           3.24e+003    0          
     Persistence Time: 86.6 hr


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