ChemSpider 2D Image | 2,6-dibromobenzoquinone | C6H2Br2O2

2,6-dibromobenzoquinone

  • Molecular FormulaC6H2Br2O2
  • Average mass265.887 Da
  • Monoisotopic mass263.842133 Da
  • ChemSpider ID79547

More details:

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

19643-45-9 [RN]
2,5-Cyclohexadiene-1,4-dione, 2,6-dibromo- [ACD/Index Name]
2,6-Dibrom-1,4-benzochinon [German] [ACD/IUPAC Name]
2,6-Dibromo-1,4-benzoquinone [ACD/IUPAC Name]
2,6-Dibromo-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,6-Dibromobenzo-1,4-quinone
2,6-dibromobenzoquinone
2,6-dibromo-p-benzoquinone
243-199-1 [EINECS]
[19643-45-9] [RN]
More...

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

AIDS128680 [DBID]
AIDS-128680 [DBID]
NCI60_002448 [DBID]
NSC 294731 [DBID]
NSC294731 [DBID]

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

Density: 2.4±0.1 g/cm3
Boiling Point: 277.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 115.2±13.9 °C
Index of Refraction: 1.698
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.67
ACD/KOC (pH 5.5): 149.64
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.67
ACD/KOC (pH 7.4): 149.64
Polar Surface Area: 34 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 73.7±3.0 dyne/cm
Molar Volume: 110.7±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000237  (Modified Grain method)
    Subcooled liquid VP: 0.00126 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):  2526
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3952.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.282E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -8.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5423
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3625
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6234
 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):  0.168 Pa (0.00126 mm Hg)
  Log Koa (Koawin est  ): 9.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-005 
       Octanol/air (Koa) model:  0.00133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000645 
       Mackay model           :  0.00143 
       Octanol/air (Koa) model:  0.0962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5355 E-12 cm3/molecule-sec
      Half-Life =     1.932 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.187 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.049000 E-17 cm3/molecule-sec
      Half-Life =    23.388 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.096 (BCF = 1.247)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.973E+007  hours   (8.219E+005 days)
    Half-Life from Model Lake : 2.152E+008  hours   (8.966E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000623        42.8         1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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