ChemSpider 2D Image | [5,5,5,5]fenestrane | C13H20

[5,5,5,5]fenestrane

  • Molecular FormulaC13H20
  • Average mass176.298 Da
  • Monoisotopic mass176.156494 Da
  • ChemSpider ID8165357

More details:

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

[5,5,5,5]fenestrane
Dodecahydropentaleno[1,6-cd]pentalen [German] [ACD/IUPAC Name]
Dodecahydropentaleno[1,6-cd]pentalene [ACD/IUPAC Name]
Dodécahydropentaléno[1,6-cd]pentalène [French] [ACD/IUPAC Name]
Pentaleno[1,6-cd]pentalene, dodecahydro- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 257.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.5±0.8 kJ/mol
Flash Point: 91.4±11.7 °C
Index of Refraction: 1.544
Molar Refractivity: 54.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 701.36
ACD/KOC (pH 5.5): 3790.78
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 701.36
ACD/KOC (pH 7.4): 3790.78
Polar Surface Area: 0 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 36.7±5.0 dyne/cm
Molar Volume: 171.0±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.126  (Modified Grain method)
    Subcooled liquid VP: 0.152 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.353
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-001  atm-m3/mole
   Group Method:   8.29E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.249E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  0.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4792
   Biowin2 (Non-Linear Model)     :   0.2258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4598
   Biowin6 (MITI Non-Linear Model):   0.3058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3005
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.0964
     BioHC Half-Life (days)     : 1248.5497

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  20.3 Pa (0.152 mm Hg)
  Log Koa (Koawin est  ): 3.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-007 
       Octanol/air (Koa) model:  9.08E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-006 
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  7.26E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8305 E-12 cm3/molecule-sec
      Half-Life =     0.676 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.59E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.09E+004
      Log Koc:  4.037 

 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 = 2.767 (BCF = 584.8)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.209 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.363  hours
    Half-Life from Model Lake :      126.5  hours   (5.272 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.09  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    33.84  percent
    Total to Air:               65.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.97            16.2         1000       
   Water     30              900          1000       
   Soil      41.5            1.8e+003     1000       
   Sediment  22.5            8.1e+003     0          
     Persistence Time: 259 hr

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