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ChemSpider 2D Image | 3,4-Dibromophenol | C6H4Br2O

3,4-Dibromophenol

  • Molecular FormulaC6H4Br2O
  • Average mass251.903 Da
  • Monoisotopic mass249.862869 Da
  • ChemSpider ID11508

More details:

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

3,4-Dibromophenol [ACD/IUPAC Name]
3,4-Dibromophénol [French] [ACD/IUPAC Name]
3,4-Dibromphenol [German] [ACD/IUPAC Name]
615-56-5 [RN]
Phenol, 3,4-dibromo- [ACD/Index Name]
"3,4-DIBROMOPHENOL"
132071-87-5 [RN]
GLC 935P
MFCD00070787
PHENOL 3 4-DIBROMO-

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

Density: 2.1±0.1 g/cm3
Boiling Point: 286.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 126.9±21.8 °C
Index of Refraction: 1.644
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 227.11
ACD/KOC (pH 5.5): 1690.69
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 208.07
ACD/KOC (pH 7.4): 1548.90
Polar Surface Area: 20 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 120.2±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00134  (Modified Grain method)
    Subcooled liquid VP: 0.00368 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):  135.3
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3536.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.90E-008  atm-m3/mole
   Group Method:   1.14E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.283E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -5.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5227
   Biowin2 (Non-Linear Model)     :   0.0467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4269  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2170  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3852
   Biowin6 (MITI Non-Linear Model):   0.2904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6305
 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):  0.491 Pa (0.00368 mm Hg)
  Log Koa (Koawin est  ): 8.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E-006 
       Octanol/air (Koa) model:  0.000132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000221 
       Mackay model           :  0.000489 
       Octanol/air (Koa) model:  0.0104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1531 E-12 cm3/molecule-sec
      Half-Life =     1.738 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.6
      Log Koc:  2.856 

 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 = 1.435 (BCF = 27.26)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8153  hours   (339.7 days)
    Half-Life from Model Lake : 8.907E+004  hours   (3711 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.479           41.7         1000       
   Water     14.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.65            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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