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ChemSpider 2D Image | Tricyclobutabenzene | C12H12

Tricyclobutabenzene

  • Molecular FormulaC12H12
  • Average mass156.224 Da
  • Monoisotopic mass156.093903 Da
  • ChemSpider ID126777

More details:

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

60323-52-6 [RN]
Tetracyclo[8.2.0.02,5.06,9]dodeca-1,5,9-trien [German] [ACD/IUPAC Name]
Tetracyclo[8.2.0.02,5.06,9]dodeca-1,5,9-triene [ACD/Index Name] [ACD/IUPAC Name]
Tétracyclo[8.2.0.02,5.06,9]dodéca-1,5,9-triène [French] [ACD/IUPAC Name]
Tetracyclo[8.2.0.02,5.06,9]dodeca-1,5,9-triene
Tricyclobutabenzene [Wiki]
Tricyclobutenobenzene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 257.7±35.0 °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: 105.0±14.5 °C
Index of Refraction: 1.723
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 379.98
ACD/KOC (pH 5.5): 2444.56
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 379.98
ACD/KOC (pH 7.4): 2444.56
Polar Surface Area: 0 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 123.5±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0149  (Modified Grain method)
    Subcooled liquid VP: 0.0273 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):  4.305
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-004  atm-m3/mole
   Group Method:   2.13E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.115E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -1.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0012
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4048  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2112  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0868
   Biowin6 (MITI Non-Linear Model):   0.0611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1054
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.1743
     BioHC Half-Life (days)     : 149.3854

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.64 Pa (0.0273 mm Hg)
  Log Koa (Koawin est  ): 6.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-007 
       Octanol/air (Koa) model:  6.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.98E-005 
       Mackay model           :  6.59E-005 
       Octanol/air (Koa) model:  5.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0279 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6123
      Log Koc:  3.787 

 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 = 3.103 (BCF = 1269)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      35.63  hours   (1.485 days)
    Half-Life from Model Lake :      493.5  hours   (20.56 days)

 Removal In Wastewater Treatment:
    Total removal:              75.81  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.92  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.168           4.58         1000       
   Water     11.6            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  23.2            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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