ChemSpider 2D Image | Bromobenzene-3,4-oxide | C6H5BrO

Bromobenzene-3,4-oxide

  • Molecular FormulaC6H5BrO
  • Average mass173.007 Da
  • Monoisotopic mass171.952377 Da
  • ChemSpider ID97214

More details:

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

3-Brom-7-oxabicyclo[4.1.0]hepta-2,4-dien [German] [ACD/IUPAC Name]
3-bromo-7-oxabicyclo(4.1.0)hepta-2,4-diene
3-Bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene [ACD/IUPAC Name]
3-Bromo-7-oxabicyclo[4.1.0]hepta-2,4-diène [French] [ACD/IUPAC Name]
51981-75-0 [RN]
7-Oxabicyclo(4.1.0)hepta-2,4-diene, 3-bromo-
7-Oxabicyclo[4.1.0]hepta-2,4-diene, 3-bromo- [ACD/Index Name]
Bromobenzene-3,4-oxide
5321-31-3 [RN]
Bromobenzene 3,4-oxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C14839 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 224.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 88.5±28.5 °C
Index of Refraction: 1.640
Molar Refractivity: 34.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.38
ACD/KOC (pH 5.5): 100.12
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.38
ACD/KOC (pH 7.4): 100.12
Polar Surface Area: 13 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 95.2±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.908  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2447
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6710.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.447E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -3.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2717
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8371  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3391
   Biowin6 (MITI Non-Linear Model):   0.0354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7962
 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):  111 Pa (0.83 mm Hg)
  Log Koa (Koawin est  ): 4.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-008 
       Octanol/air (Koa) model:  1.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.79E-007 
       Mackay model           :  2.17E-006 
       Octanol/air (Koa) model:  9.66E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9822 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.568 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.791150 E-17 cm3/molecule-sec
      Half-Life =     0.239 Days (at 7E11 mol/cm3)
      Half-Life =      5.741 Hrs
   Fraction sorbed to airborne particulates (phi): 1.57E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.81
      Log Koc:  1.412 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  7.451E+001  L/mol-sec
  Ka Half-Life at pH 7:       1.077  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.550 (BCF = 3.545)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      38.55  hours   (1.606 days)
    Half-Life from Model Lake :      530.8  hours   (22.12 days)

 Removal In Wastewater Treatment:
    Total removal:               3.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                1.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.423           2.71         1000       
   Water     37.1            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0946          3.24e+003    0          
     Persistence Time: 356 hr

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