ChemSpider 2D Image | Benzocyclobutadiene | C8H6

Benzocyclobutadiene

  • Molecular FormulaC8H6
  • Average mass102.133 Da
  • Monoisotopic mass102.046951 Da
  • ChemSpider ID70373

More details:






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

Benzocyclobutadiene [Wiki]
Bicyclo(4.2.0)octa-1,3,5,7-tetraene
Bicyclo[4.2.0]octa-1,3,5,7-tetraen [German] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5,7-tetraene [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5,7-tétraène [French] [ACD/IUPAC Name]
4026-23-7 [RN]
694-87-1 [RN]
https://mcule.com/MCULE-9837731174
MFCD01321219 [MDL number]
MFCD22419310

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

Density: 1.1±0.1 g/cm3
Boiling Point: 175.0±7.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.4±0.8 kJ/mol
Flash Point: 50.7±6.7 °C
Index of Refraction: 1.629
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.98
ACD/KOC (pH 5.5): 675.26
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.98
ACD/KOC (pH 7.4): 675.26
Polar Surface Area: 0 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 94.1±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  506.3
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-004  atm-m3/mole
   Group Method:   2.23E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.902E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -1.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6989
   Biowin2 (Non-Linear Model)     :   0.8261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9735  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4535
   Biowin6 (MITI Non-Linear Model):   0.5286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3073
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3146
     BioHC Half-Life (days)     :  20.6348

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  316 Pa (2.37 mm Hg)
  Log Koa (Koawin est  ): 4.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E-009 
       Octanol/air (Koa) model:  6.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.43E-007 
       Mackay model           :  7.59E-007 
       Octanol/air (Koa) model:  4.92E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.1235 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.208 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 5.51E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  540.1
      Log Koc:  2.732 

 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 = 1.425 (BCF = 26.63)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.000223 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.685  hours
    Half-Life from Model Lake :      124.9  hours   (5.206 days)

 Removal In Wastewater Treatment:
    Total removal:              13.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.75  percent
    Total to Air:                9.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.161           0.875        1000       
   Water     22.6            360          1000       
   Soil      77              720          1000       
   Sediment  0.244           3.24e+003    0          
     Persistence Time: 371 hr




                    

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