ChemSpider 2D Image | 4-Bromo-2-(trifluoromethyl)phenol | C7H4BrF3O

4-Bromo-2-(trifluoromethyl)phenol

  • Molecular FormulaC7H4BrF3O
  • Average mass241.005 Da
  • Monoisotopic mass239.939758 Da
  • ChemSpider ID125971

More details:

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

4-Brom-2-(trifluormethyl)phenol [German] [ACD/IUPAC Name]
4-Bromo-2-(trifluoromethyl)benzenol
4-Bromo-2-(trifluoromethyl)phenol [ACD/IUPAC Name]
4-Bromo-2-(trifluorométhyl)phénol [French] [ACD/IUPAC Name]
4-Bromo-α,α,α-trifluoro-o-cresol
50824-04-9 [RN]
MFCD05668981 [MDL number]
o-Cresol, 4-bromo-α,α,α-trifluoro-
Phenol, 4-bromo-2-(trifluoromethyl)- [ACD/Index Name]
QR DE BXFFF [WLN]
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar H31787
      26-36/37 Alfa Aesar H31787
      H302-H315-H319-H335 Alfa Aesar H31787
      P280h-P305+P351+P338 Alfa Aesar H31787
      Warning Alfa Aesar H31787
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar H31787

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

Density: 1.8±0.1 g/cm3
Boiling Point: 203.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 76.8±25.9 °C
Index of Refraction: 1.505
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.49
ACD/KOC (pH 5.5): 1574.34
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 105.86
ACD/KOC (pH 7.4): 807.14
Polar Surface Area: 20 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 137.6±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0254  (Modified Grain method)
    Subcooled liquid VP: 0.0365 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):  134.6
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  371.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.984E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -4.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1179
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0740  (months      )
   Biowin4 (Primary Survey Model) :   3.1118  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3029
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  4.87 Pa (0.0365 mm Hg)
  Log Koa (Koawin est  ): 7.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E-007 
       Octanol/air (Koa) model:  7.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-005 
       Mackay model           :  4.93E-005 
       Octanol/air (Koa) model:  0.000581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0600 E-12 cm3/molecule-sec
      Half-Life =     5.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.307 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.58E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3162
      Log Koc:  3.500 

 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 = 1.442 (BCF = 27.65)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      470.1  hours   (19.59 days)
    Half-Life from Model Lake :       5259  hours   (219.1 days)

 Removal In Wastewater Treatment:
    Total removal:              10.49  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.16            125          1000       
   Water     14.2            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  0.882           1.3e+004     0          
     Persistence Time: 1.68e+003 hr

Click to predict properties on the Chemicalize site


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