ChemSpider 2D Image | Pentafluorophenol | C6HF5O

Pentafluorophenol

  • Molecular FormulaC6HF5O
  • Average mass184.064 Da
  • Monoisotopic mass183.994751 Da
  • ChemSpider ID12499

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

2,3,4,5,6-Pentafluorophenol
212-235-8 [EINECS]
771-61-9 [RN]
Pentafluorbenzolol [German]
Pentafluorophenol [ACD/IUPAC Name]
Pentafluorophénol [French] [ACD/IUPAC Name]
Pentafluorphenol [German] [ACD/IUPAC Name]
Phenol, 2,3,4,5,6-pentafluoro- [ACD/Index Name]
Phenol, pentafluoro-
QR BF CF DF EF FF [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

103799_ALDRICH [DBID]
442745_SUPELCO [DBID]
76740_FLUKA [DBID]
MFCD00002156 [DBID]
NSC 21627 [DBID]
NSC21627 [DBID]
ZINC01583742 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 146.3±35.0 °C at 760 mmHg
Vapour Pressure: 3.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±3.0 kJ/mol
Flash Point: 72.2±0.0 °C
Index of Refraction: 1.429
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: 3.05
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 59.99
ACD/KOC (pH 5.5): 535.15
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 1.57
ACD/KOC (pH 7.4): 14.00
Polar Surface Area: 20 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 108.9±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) =  2.51
    Log Kow (Exper. database match) =  3.23
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48  (Modified Grain method)
    MP  (exp database):  32.8 deg C
    BP  (exp database):  145.6 deg C
    VP  (exp database):  2.91E+00 mm Hg at 25 deg C
    Subcooled liquid VP: 3.48 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  348.8
       log Kow used: 3.23 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-006  atm-m3/mole
   Group Method:   1.17E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.722E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (exp database)
  Log Kaw used:  -4.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.2742
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8141  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3157
   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):  464 Pa (3.48 mm Hg)
  Log Koa (Koawin est  ): 7.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E-009 
       Octanol/air (Koa) model:  8.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.34E-007 
       Mackay model           :  5.17E-007 
       Octanol/air (Koa) model:  0.000674 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1509 E-12 cm3/molecule-sec
      Half-Life =     4.973 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.75E-007 (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 = 1.387 (BCF = 24.38)
       log Kow used: 3.23 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000117 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.174  hours
    Half-Life from Model Lake :      202.9  hours   (8.455 days)

 Removal In Wastewater Treatment:
    Total removal:              13.18  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.82  percent
    Total to Air:                5.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.22            119          1000       
   Water     6.74            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  0.348           3.89e+004    0          
     Persistence Time: 2.9e+003 hr




                    

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