ChemSpider 2D Image | 2-Bromo-3,4,5,6-tetrafluorophenol | C6HBrF4O

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

  • Molecular FormulaC6HBrF4O
  • Average mass244.969 Da
  • Monoisotopic mass243.914688 Da
  • ChemSpider ID13304488

More details:

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

2-Brom-3,4,5,6-tetrafluorphenol [German] [ACD/IUPAC Name]
2-Bromo-3,4,5,6-tetrafluorophenol [ACD/IUPAC Name]
2-Bromo-3,4,5,6-tétrafluorophénol [French] [ACD/IUPAC Name]
Phenol, 2-bromo-3,4,5,6-tetrafluoro- [ACD/Index Name]
1998-62-5 [RN]
MFCD28099648

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

    Density: 2.0±0.1 g/cm3
    Boiling Point: 184.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.8±3.0 kJ/mol
    Flash Point: 65.2±25.9 °C
    Index of Refraction: 1.504
    Molar Refractivity: 35.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 116.08
    ACD/KOC (pH 5.5): 772.44
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 2.45
    ACD/KOC (pH 7.4): 16.28
    Polar Surface Area: 20 Å2
    Polarizability: 14.2±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 120.9±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0977  (Modified Grain method)
    Subcooled liquid VP: 0.129 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):  175.9
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-007  atm-m3/mole
   Group Method:   1.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.790E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -4.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.6036
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9504  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2839
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9168
 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):  17.2 Pa (0.129 mm Hg)
  Log Koa (Koawin est  ): 7.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-007 
       Octanol/air (Koa) model:  2.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.3E-006 
       Mackay model           :  1.4E-005 
       Octanol/air (Koa) model:  0.00183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8476 E-12 cm3/molecule-sec
      Half-Life =     5.789 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    69.470 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.01E-005 (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 = 1.367 (BCF = 23.3)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      54.57  hours   (2.274 days)
    Half-Life from Model Lake :      726.5  hours   (30.27 days)

 Removal In Wastewater Treatment:
    Total removal:               8.65  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.62  percent
    Total to Air:                0.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.725           139          1000       
   Water     8.32            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  0.396           3.89e+004    0          
     Persistence Time: 3.6e+003 hr

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