ChemSpider 2D Image | 4-Bromobenzocyclobutene | C8H7Br

4-Bromobenzocyclobutene

  • Molecular FormulaC8H7Br
  • Average mass183.045 Da
  • Monoisotopic mass181.973099 Da
  • ChemSpider ID9042261

More details:

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

1073-39-8 [RN]
3-Brombicyclo[4.2.0]octa-1,3,5-trien [German] [ACD/IUPAC Name]
3-Bromobicyclo[4.2.0]octa-1,3,5-triene [ACD/IUPAC Name]
3-Bromo-bicyclo[4.2.0]octa-1,3,5-triene
3-Bromobicyclo[4.2.0]octa-1,3,5-triène [French] [ACD/IUPAC Name]
4-Bromo-1,2-dihydrobenzocyclobutene
4-Bromobenzocyclobutene
Bicyclo[4.2.0]octa-1,3,5-triene, 3-bromo- [ACD/Index Name]
MFCD09029072 [MDL number]
(2-(4-vinylphenyl)ethene-1,1,2-triyl)tribenzene
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 221.4±29.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.9±3.0 kJ/mol
    Flash Point: 92.1±18.7 °C
    Index of Refraction: 1.628
    Molar Refractivity: 41.5±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 163.23
    ACD/KOC (pH 5.5): 1335.14
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 163.23
    ACD/KOC (pH 7.4): 1335.14
    Polar Surface Area: 0 Å2
    Polarizability: 16.5±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 117.0±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.22  (Modified Grain method)
    Subcooled liquid VP: 0.233 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):  94.29
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.92 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.620E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -0.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6142
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8236  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3223
   Biowin6 (MITI Non-Linear Model):   0.0597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7346
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  31.1 Pa (0.233 mm Hg)
  Log Koa (Koawin est  ): 3.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-008 
       Octanol/air (Koa) model:  9.4E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.49E-006 
       Mackay model           :  7.73E-006 
       Octanol/air (Koa) model:  7.52E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8098 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.507150 E-17 cm3/molecule-sec
      Half-Life =     0.153 Days (at 7E11 mol/cm3)
      Half-Life =      3.664 Hrs
   Fraction sorbed to airborne particulates (phi): 5.61E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  530.7
      Log Koc:  2.725 

 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 = 1.781 (BCF = 60.38)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.0106 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.455  hours
    Half-Life from Model Lake :      129.3  hours   (5.388 days)

 Removal In Wastewater Treatment:
    Total removal:              81.24  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     4.73  percent
    Total to Air:               76.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.895           1.38         1000       
   Water     39.2            360          1000       
   Soil      58.9            720          1000       
   Sediment  0.997           3.24e+003    0          
     Persistence Time: 159 hr

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