ChemSpider 2D Image | 2,5-dibromo-3,6-dihydroxyquinone | C6H2Br2O4

2,5-dibromo-3,6-dihydroxyquinone

  • Molecular FormulaC6H2Br2O4
  • Average mass297.886 Da
  • Monoisotopic mass295.831970 Da
  • ChemSpider ID70456

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2,5-dibromo-3,6-dihydroxy- [ACD/Index Name]
2,5-Dibrom-3,6-dihydroxy-1,4-benzochinon [German] [ACD/IUPAC Name]
2,5-Dibromo-3,6-dihydroxy-1,4-benzoquinone [ACD/IUPAC Name]
2,5-Dibromo-3,6-dihydroxy-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Dibromo-3,6-dihydroxy-2,5-cyclohexadiene-1,4-dione
2,5-dibromo-3,6-dihydroxyquinone
4370-59-6 [RN]
p-Benzoquinone, 2,5-dibromo-3,6-dihydroxy-
[4370-59-6] [RN]
2, 5-Cyclohexadiene-1,4-dione, 2,5-dibromo-3,6-dihydroxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 36928 [DBID]
NSC36928 [DBID]

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

Density: 3.0±0.1 g/cm3
Boiling Point: 328.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.2±6.0 kJ/mol
Flash Point: 152.5±27.9 °C
Index of Refraction: 1.874
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): -3.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 147.7±3.0 dyne/cm
Molar Volume: 100.7±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) =  -0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-010  (Modified Grain method)
    Subcooled liquid VP: 1.41E-008 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):  2.422e+004
       log Kow used: -0.33 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1450 mg/L (16 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.385 mg/L
    Wat Sol (Exper. database match) =  1450.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.829E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.33  (KowWin est)
  Log Kaw used:  -5.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8445
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8738  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5772
   Biowin6 (MITI Non-Linear Model):   0.0290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0360
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.88E-006 Pa (1.41E-008 mm Hg)
  Log Koa (Koawin est  ): 5.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6 
       Octanol/air (Koa) model:  3.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  3.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2870 E-12 cm3/molecule-sec
      Half-Life =     1.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.614 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): 0.988 (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 = 0.500 (BCF = 3.162)
       log Kow used: -0.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.362E+004  hours   (567.5 days)
    Half-Life from Model Lake : 1.487E+005  hours   (6197 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.28            33.2         1000       
   Water     41.9            360          1000       
   Soil      56.7            720          1000       
   Sediment  0.077           3.24e+003    0          
     Persistence Time: 461 hr

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