ChemSpider 2D Image | Pentaheptafulvalene | C12H10

Pentaheptafulvalene

  • Molecular FormulaC12H10
  • Average mass154.208 Da
  • Monoisotopic mass154.078247 Da
  • ChemSpider ID553644

More details:

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

1,3,5-Cycloheptatriene, 7-(2,4-cyclopentadien-1-ylidene)- [ACD/Index Name]
7-(2,4-Cyclopentadien-1-yliden)-1,3,5-cycloheptatrien [German] [ACD/IUPAC Name]
7-(2,4-Cyclopentadien-1-ylidene)-1,3,5-cycloheptatriene [ACD/IUPAC Name]
7-(2,4-Cyclopentadién-1-ylidène)-1,3,5-cycloheptatriène [French] [ACD/IUPAC Name]
7-(Cyclopenta-2,4-dien-1-ylidene)cyclohepta-1,3,5-triene
7-cyclopenta-2,4-dien-1-ylidenecyclohepta-1,3,5-triene
Pentaheptafulvalene [Wiki]
1,3,5-CYCLOHEPTATRIENE,7-(2,4-CYCLOPENTADIEN- 1-YLIDENE)-
sesquifulvalene

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

Density: 1.1±0.1 g/cm3
Boiling Point: 291.2±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.9±0.8 kJ/mol
Flash Point: 102.2±13.0 °C
Index of Refraction: 1.636
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 197.67
ACD/KOC (pH 5.5): 1531.24
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 197.67
ACD/KOC (pH 7.4): 1531.24
Polar Surface Area: 0 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 142.3±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0577  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.577
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.424E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  0.307  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6741
   Biowin2 (Non-Linear Model)     :   0.6940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8584  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3152
   Biowin6 (MITI Non-Linear Model):   0.1623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1009
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4234
     BioHC Half-Life (days)     :   2.6508

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.44 Pa (0.0558 mm Hg)
  Log Koa (Koawin est  ): 4.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E-007 
       Octanol/air (Koa) model:  8.18E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.46E-005 
       Mackay model           :  3.23E-005 
       Octanol/air (Koa) model:  6.55E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.4564 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.717 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.970000 E-17 cm3/molecule-sec
      Half-Life =     0.582 Days (at 7E11 mol/cm3)
      Half-Life =     13.961 Hrs
   Fraction sorbed to airborne particulates (phi): 2.34E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6250
      Log Koc:  3.796 

 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 = 3.021 (BCF = 1049)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.0496 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.282  hours
    Half-Life from Model Lake :      118.1  hours   (4.921 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.79  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    46.72  percent
    Total to Air:               49.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.172           0.808        1000       
   Water     16.3            360          1000       
   Soil      70.6            720          1000       
   Sediment  12.9            3.24e+003    0          
     Persistence Time: 373 hr

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