ChemSpider 2D Image | [4,4,4,4]fenestrane | C9H12

[4,4,4,4]fenestrane

  • Molecular FormulaC9H12
  • Average mass120.192 Da
  • Monoisotopic mass120.093903 Da
  • ChemSpider ID19036724

More details:

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

[4,4,4,4]fenestrane
Tetracyclo[3.3.1.03,9.07,9]nonan [German] [ACD/IUPAC Name]
Tetracyclo[3.3.1.03,9.07,9]nonane [ACD/Index Name] [ACD/IUPAC Name]
Tétracyclo[3.3.1.03,9.07,9]nonane [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 168.9±7.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.9±0.8 kJ/mol
Flash Point: 32.3±11.7 °C
Index of Refraction: 1.591
Molar Refractivity: 35.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.51
ACD/KOC (pH 5.5): 854.57
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.51
ACD/KOC (pH 7.4): 854.57
Polar Surface Area: 0 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 37.9±5.0 dyne/cm
Molar Volume: 105.0±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  133.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  759.5
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-002  atm-m3/mole
   Group Method:   2.08E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.207E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  0.321  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5064
   Biowin2 (Non-Linear Model)     :   0.3962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5509
   Biowin6 (MITI Non-Linear Model):   0.4708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1796
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7413
     BioHC Half-Life (days)     : 551.2216

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.31E+003 Pa (9.83 mm Hg)
  Log Koa (Koawin est  ): 1.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E-009 
       Octanol/air (Koa) model:  8.3E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.27E-008 
       Mackay model           :  1.83E-007 
       Octanol/air (Koa) model:  6.64E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7147 E-12 cm3/molecule-sec
      Half-Life =     3.940 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  942.1
      Log Koc:  2.974 

 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 = 0.728 (BCF = 5.34)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.0512 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.131  hours
    Half-Life from Model Lake :      104.3  hours   (4.345 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.21  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.49  percent
    Total to Air:               94.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       38              94.6         1000       
   Water     60              900          1000       
   Soil      1.73            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 131 hr

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