ChemSpider 2D Image | 2-Bromo-3,4,5,6-tetrachlorophenol | C6HBrCl4O

2-Bromo-3,4,5,6-tetrachlorophenol

  • Molecular FormulaC6HBrCl4O
  • Average mass310.788 Da
  • Monoisotopic mass307.796478 Da
  • ChemSpider ID129510

More details:

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

2-Brom-3,4,5,6-tetrachlorphenol [German] [ACD/IUPAC Name]
2-Bromo-3,4,5,6-tetrachlorophenol [ACD/IUPAC Name]
2-Bromo-3,4,5,6-tétrachlorophénol [French] [ACD/IUPAC Name]
Phenol, 2-bromo-3,4,5,6-tetrachloro- [ACD/Index Name]
94720-18-0 [RN]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 302.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 137.0±26.5 °C
Index of Refraction: 1.650
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 624.64
ACD/KOC (pH 5.5): 1891.34
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 12.63
ACD/KOC (pH 7.4): 38.25
Polar Surface Area: 20 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 151.9±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000148 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):  2.251
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.893 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-008  atm-m3/mole
   Group Method:   1.44E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.761E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -5.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1246
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6063  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6242  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0432
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6923
 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):  0.0197 Pa (0.000148 mm Hg)
  Log Koa (Koawin est  ): 10.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000152 
       Octanol/air (Koa) model:  0.00851 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00546 
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.405 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5430 E-12 cm3/molecule-sec
      Half-Life =    19.699 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): 0.00874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3380
      Log Koc:  3.529 

 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 = 2.735 (BCF = 543.5)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7170  hours   (298.7 days)
    Half-Life from Model Lake : 7.836E+004  hours   (3265 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.14            473          1000       
   Water     3.39            4.32e+003    1000       
   Soil      80.7            8.64e+003    1000       
   Sediment  15.8            3.89e+004    0          
     Persistence Time: 7.93e+003 hr

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