ChemSpider 2D Image | Cuneane | C8H8

Cuneane

  • Molecular FormulaC8H8
  • Average mass104.149 Da
  • Monoisotopic mass104.062599 Da
  • ChemSpider ID124127

More details:

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

20656-23-9 [RN]
Cuneane [Wiki]
Pentacyclo[3.3.0.02,4.03,7.06,8]octan [German] [ACD/IUPAC Name]
Pentacyclo[3.3.0.02,4.03,7.06,8]octane [ACD/Index Name] [ACD/IUPAC Name]
Pentacyclo[3.3.0.02,4.03,7.06,8]octane [French] [ACD/IUPAC Name]
Pentacyclo[3.3.0.02,4.03,7.06,8]octane
Pentacyclo(3.3.0.02,4.03,7.06,8)octane

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

Density: 1.6±0.1 g/cm3
Boiling Point: 137.9±7.0 °C at 760 mmHg
Vapour Pressure: 8.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.0±0.8 kJ/mol
Flash Point: 7.6±11.7 °C
Index of Refraction: 1.835
Molar Refractivity: 29.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.35
ACD/KOC (pH 5.5): 390.96
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.35
ACD/KOC (pH 7.4): 390.96
Polar Surface Area: 0 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 76.5±3.0 dyne/cm
Molar Volume: 66.0±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  104.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  36.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  274.2
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34469 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-002  atm-m3/mole
   Group Method:   2.94E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.809E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -0.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.598
      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)    :   0.5018
   Biowin6 (MITI Non-Linear Model):   0.1799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1517
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.4023
     BioHC Half-Life (days)     : 252.5128

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.57E+003 Pa (34.3 mm Hg)
  Log Koa (Koawin est  ): 2.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E-010 
       Octanol/air (Koa) model:  9.73E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.37E-008 
       Mackay model           :  5.25E-008 
       Octanol/air (Koa) model:  7.78E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4713 E-12 cm3/molecule-sec
      Half-Life =     7.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    87.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.81E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  562.9
      Log Koc:  2.750 

 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 = 1.176 (BCF = 14.99)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.077  hours
    Half-Life from Model Lake :      97.32  hours   (4.055 days)

 Removal In Wastewater Treatment:
    Total removal:              86.96  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.15  percent
    Total to Air:               85.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       42.8            174          1000       
   Water     46.2            360          1000       
   Soil      10.8            720          1000       
   Sediment  0.293           3.24e+003    0          
     Persistence Time: 135 hr

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