ChemSpider 2D Image | Phenol, dibromo- | C6H4Br2O

Phenol, dibromo-

  • Molecular FormulaC6H4Br2O
  • Average mass251.903 Da
  • Monoisotopic mass249.862869 Da
  • ChemSpider ID31568

More details:






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

2,3-Dibromophenol [ACD/IUPAC Name]
2,3-Dibromophénol [French] [ACD/IUPAC Name]
2,3-Dibromphenol [German] [ACD/IUPAC Name]
Phenol, 2,3-dibromo- [ACD/Index Name]
Phenol, dibromo-
"2,3-DIBROMOPHENOL"
[57383-80-9] [RN]
28514-45-6 [RN]
57383-80-9 [RN]
Dibromophenol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 2.1±0.1 g/cm3
    Boiling Point: 252.1±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.9±3.0 kJ/mol
    Flash Point: 106.3±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: 3.48
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 247.20
    ACD/KOC (pH 5.5): 1791.54
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 134.49
    ACD/KOC (pH 7.4): 974.70
    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    :  732.5
          Log Koc:  2.865 
    
     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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