ChemSpider 2D Image | fulvalene | C10H8

fulvalene

  • Molecular FormulaC10H8
  • Average mass128.171 Da
  • Monoisotopic mass128.062607 Da
  • ChemSpider ID9083553

More details:

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

1,1'-Bi(2,4-cyclopentadien-1-yliden) [German] [ACD/IUPAC Name]
1,1'-Bi(2,4-cyclopentadien-1-ylidene) [ACD/IUPAC Name]
1,1'-Bi(2,4-cyclopentadién-1-ylidène) [French] [ACD/IUPAC Name]
1,3-Cyclopentadiene, 5-(2,4-cyclopentadien-1-ylidene)- [ACD/Index Name]
91-12-3 [RN]
fulvalene
[1,1'-bi(cyclopentylidene)]-2,2',4,4'-tetraene
[5,5']bicyclopentadienylidene
1,1'-bi(cyclopenta-2,4-dien-1-ylidene)
1,1'-bi[cyclopentadienylidene]
More...
  • Miscellaneous

    • Chemical Class:

      A cyclic hydrocarbon that consists of two cyclopentane rings connected via a C<bond>2</bond>C bond between the methylene groups. ChEBI CHEBI:51994
      A cyclic hydrocarbon that consists of two cyclopentane rings connected via a C=C bond between the methylene groups. ChEBI CHEBI:51994
      A cyclic hydrocarbon that consists of two cyclopentane rings connected via a C2C bond between the methylene groups. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51994

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

Density: 1.1±0.1 g/cm3
Boiling Point: 243.8±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.1±0.8 kJ/mol
Flash Point: 72.5±13.0 °C
Index of Refraction: 1.665
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.22
ACD/KOC (pH 5.5): 744.79
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.22
ACD/KOC (pH 7.4): 744.79
Polar Surface Area: 0 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 113.5±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.489  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.166
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.404 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.998E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  0.206  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6865
   Biowin2 (Non-Linear Model)     :   0.7665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9159  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3803
   Biowin6 (MITI Non-Linear Model):   0.2796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2479
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4367
     BioHC Half-Life (days)     :   2.7331

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  60 Pa (0.45 mm Hg)
  Log Koa (Koawin est  ): 3.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E-008 
       Octanol/air (Koa) model:  1.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-006 
       Mackay model           :  4E-006 
       Octanol/air (Koa) model:  1.44E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.7074 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.768 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.795000 E-17 cm3/molecule-sec
      Half-Life =     0.638 Days (at 7E11 mol/cm3)
      Half-Life =     15.323 Hrs
   Fraction sorbed to airborne particulates (phi): 2.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1837
      Log Koc:  3.264 

 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 = 2.430 (BCF = 269.2)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.0393 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.172  hours
    Half-Life from Model Lake :      107.7  hours   (4.488 days)

 Removal In Wastewater Treatment:
    Total removal:              94.83  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    20.23  percent
    Total to Air:               74.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.423           0.932        1000       
   Water     28.8            360          1000       
   Soil      66.5            720          1000       
   Sediment  4.27            3.24e+003    0          
     Persistence Time: 214 hr

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