ChemSpider 2D Image | 3,5-Dibromo-1,2-benzenediol | C6H4Br2O2

3,5-Dibromo-1,2-benzenediol

  • Molecular FormulaC6H4Br2O2
  • Average mass267.903 Da
  • Monoisotopic mass265.857788 Da
  • ChemSpider ID2982506

More details:

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

1,2-Benzenediol, 3,5-dibromo- [ACD/Index Name]
3,5-Dibrom-1,2-benzoldiol [German] [ACD/IUPAC Name]
3,5-Dibromo-1,2-benzenediol [ACD/IUPAC Name]
3,5-Dibromo-1,2-benzènediol [French] [ACD/IUPAC Name]
3,5-dibromobenzene-1,2-diol
"3,5-DIBROMOBENZENE-1,2-DIOL"
"3,5-DIBROMOBENZENE-1,2-DIOL"|"3,5-DIBROMOBENZENE-1,2-DIOL"
[111167-61-4] [RN]
111167-61-4 [RN]
3,5-Dibromo-benzene-1,2-diol
More...

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

ZINC00407947 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 284.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 126.1±25.9 °C
Index of Refraction: 1.691
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.04
ACD/KOC (pH 5.5): 1473.13
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 103.85
ACD/KOC (pH 7.4): 813.58
Polar Surface Area: 40 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 118.7±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-005  (Modified Grain method)
    Subcooled liquid VP: 9.78E-005 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):  282.9
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-012  atm-m3/mole
   Group Method:   1.41E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.807E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -9.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6309
   Biowin2 (Non-Linear Model)     :   0.0883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2336  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3936
   Biowin6 (MITI Non-Linear Model):   0.2715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8067
 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):  0.013 Pa (9.78E-005 mm Hg)
  Log Koa (Koawin est  ): 12.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00023 
       Octanol/air (Koa) model:  0.419 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00824 
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3720 E-12 cm3/molecule-sec
      Half-Life =     1.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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 = 1.066 (BCF = 11.63)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.797E+007  hours   (2.832E+006 days)
    Half-Life from Model Lake : 7.414E+008  hours   (3.089E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.000111        27.4         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

Click to predict properties on the Chemicalize site


Advertisement