ChemSpider 2D Image | 2,4-Dibromo-6-chlorophenol | C6H3Br2ClO

2,4-Dibromo-6-chlorophenol

  • Molecular FormulaC6H3Br2ClO
  • Average mass286.348 Da
  • Monoisotopic mass283.823914 Da
  • ChemSpider ID19419

More details:

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

2,4-Dibrom-6-chlorphenol [German] [ACD/IUPAC Name]
2,4-Dibromo-6-chlorophenol [ACD/IUPAC Name]
2,4-Dibromo-6-chlorophénol [French] [ACD/IUPAC Name]
2-CHLORO-4,6-DIBROMOPHENOL
4,6-DIBROMO-2-CHLOROPHENOL
4526-56-1 [RN]
MFCD00029692 [MDL number]
Phenol, 2,4-dibromo-6-chloro- [ACD/Index Name]
"2,4-DIBROMO-6-CHLOROPHENOL"|"2,4-DIBROMO-6-CHLOROPHENOL"
[4526-56-1] [RN]
More...

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

    Density: 2.2±0.1 g/cm3
    Boiling Point: 251.8±35.0 °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: 106.1±25.9 °C
    Index of Refraction: 1.653
    Molar Refractivity: 48.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 526.90
    ACD/KOC (pH 5.5): 2986.81
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 54.36
    ACD/KOC (pH 7.4): 308.14
    Polar Surface Area: 20 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 132.2±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000191  (Modified Grain method)
    Subcooled liquid VP: 0.000871 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):  24.31
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  817.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-008  atm-m3/mole
   Group Method:   9.74E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.960E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -5.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3239
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1442  (months      )
   Biowin4 (Primary Survey Model) :   3.0019  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2806
   Biowin6 (MITI Non-Linear Model):   0.0973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3237
 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):  0.116 Pa (0.000871 mm Hg)
  Log Koa (Koawin est  ): 9.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-005 
       Octanol/air (Koa) model:  0.000794 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000932 
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.0597 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5142 E-12 cm3/molecule-sec
      Half-Life =    20.801 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0015 (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 = 1.932 (BCF = 85.45)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.017E+004  hours   (423.9 days)
    Half-Life from Model Lake : 1.111E+005  hours   (4630 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.342           499          1000       
   Water     9.6             1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  2.49            1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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