ChemSpider 2D Image | Benzocyclobutene | C8H8

Benzocyclobutene

  • Molecular FormulaC8H8
  • Average mass104.149 Da
  • Monoisotopic mass104.062599 Da
  • ChemSpider ID62868

More details:






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

benzocyclobutane
Benzocyclobutene [Wiki]
bicyclo(4.2.0)octa-1,3,5-triene
Bicyclo[4.2.0]octa-1,3,5-trien [German] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5-triene [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5-triène [French] [ACD/IUPAC Name]
1,2-Dihydrobenzocyclobutene
694-87-1 [RN]
Benzocyclobutene, 1,2-dihydro-
bicyclo[4.2.0]octa-1,3,5-triene (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

164410_ALDRICH [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      927 (estimated with error: 55) NIST Spectra mainlib_34631, replib_154588
    • Retention Index (Linear):

      1263 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 694871; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Peralta, R.R.; Osajima, Y., Headspace gas analysis of fish sauce, J. Agric. Food Chem., 44, 1996, 3601-3605.) NIST Spectra nist ri
      1269 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 694871; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) NIST Spectra nist ri
      1258 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 5 min; CAS no: 694871; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Sumitani, H.; Suekane, S.; Nakatani, A.; Tatsuka, K., Changes in composition of volatile compounds in high pressure treated peach, J. Agric. Food Chem., 42(3), 1994, 785-790.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 164.3±10.0 °C at 760 mmHg
Vapour Pressure: 2.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.4±0.8 kJ/mol
Flash Point: 40.1±7.1 °C
Index of Refraction: 1.586
Molar Refractivity: 33.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 58.13
ACD/KOC (pH 5.5): 637.61
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 58.13
ACD/KOC (pH 7.4): 637.61
Polar Surface Area: 0 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 100.8±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  327.1
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-003  atm-m3/mole
   Group Method:   8.48E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -0.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8073
   Biowin2 (Non-Linear Model)     :   0.9361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8193  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3238
   Biowin6 (MITI Non-Linear Model):   0.4379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2108
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6827
     BioHC Half-Life (days)     :  48.1614

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  363 Pa (2.72 mm Hg)
  Log Koa (Koawin est  ): 3.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-009 
       Octanol/air (Koa) model:  1.99E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.99E-007 
       Mackay model           :  6.62E-007 
       Octanol/air (Koa) model:  1.59E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5462 E-12 cm3/molecule-sec
      Half-Life =     1.634 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.8E-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 = 1.591 (BCF = 38.99)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.000848 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.746  hours
    Half-Life from Model Lake :      104.6  hours   (4.359 days)

 Removal In Wastewater Treatment:
    Total removal:              30.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     4.61  percent
    Total to Air:               25.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.93            39.2         1000       
   Water     20.7            360          1000       
   Soil      73              720          1000       
   Sediment  0.334           3.24e+003    0          
     Persistence Time: 339 hr




                    

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