ChemSpider 2D Image | 3,4,5-Trifluorophenol | C6H3F3O

3,4,5-Trifluorophenol

  • Molecular FormulaC6H3F3O
  • Average mass148.083 Da
  • Monoisotopic mass148.013596 Da
  • ChemSpider ID2058209

More details:

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

3,4,5-Trifluorophenol [ACD/IUPAC Name]
3,4,5-Trifluorophénol [French] [ACD/IUPAC Name]
3,4,5-Trifluorphenol [German] [ACD/IUPAC Name]
436-120-9 [EINECS]
8830884 [Beilstein]
99627-05-1 [RN]
Phenol, 3,4,5-trifluoro- [ACD/Index Name]
QR CF DF EF [WLN]
2777943 [PubChem CID]
3,4,5-Tris(fluoranyl)phenol
More...

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

MFCD00042427 [DBID] [MDL number]
51092_FLUKA [DBID]
65987_FLUKA [DBID]
CCRIS 4693 [DBID]
ZINC02584330 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      21/22-34-51/53 Alfa Aesar B23718
      26-36/37/39-45-61 Alfa Aesar B23718
      8 Alfa Aesar B23718
      Danger Alfa Aesar B23718
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B23718
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B23718
      H301-H314-H312-H411 Alfa Aesar B23718
      H302+H312+H332 W&J PharmaChem, Inc. [203346]
      P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B23718
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [203346]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 199.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 86.3±20.4 °C
Index of Refraction: 1.472
Molar Refractivity: 28.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.45
ACD/KOC (pH 5.5): 575.60
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 40.51
ACD/KOC (pH 7.4): 462.23
Polar Surface Area: 20 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 100.5±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4604
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-007  atm-m3/mole
   Group Method:   1.47E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.380E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -4.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6371
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7075  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4044
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7259
 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):  239 Pa (1.79 mm Hg)
  Log Koa (Koawin est  ): 6.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-008 
       Octanol/air (Koa) model:  8.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.54E-007 
       Mackay model           :  1.01E-006 
       Octanol/air (Koa) model:  6.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7906 E-12 cm3/molecule-sec
      Half-Life =     0.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.3E-007 (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 = 0.528 (BCF = 3.371)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      49.71  hours   (2.071 days)
    Half-Life from Model Lake :      644.3  hours   (26.85 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  percent
    Total to Air:                0.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.533           14.4         1000       
   Water     26.4            4.32e+003    1000       
   Soil      72.9            8.64e+003    1000       
   Sediment  0.124           3.89e+004    0          
     Persistence Time: 1.48e+003 hr

Click to predict properties on the Chemicalize site


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