ChemSpider 2D Image | Pentafluorobenzoic acid | C7HF5O2

Pentafluorobenzoic acid

  • Molecular FormulaC7HF5O2
  • Average mass212.074 Da
  • Monoisotopic mass211.989670 Da
  • ChemSpider ID11277

More details:

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

2,3,4,5,6-Pentafluorobenzoic acid
2054395 [Beilstein]
210-026-6 [EINECS]
602-94-8 [RN]
Acide pentafluorobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,3,4,5,6-pentafluoro- [ACD/Index Name]
Benzoic acid, pentafluoro-
Pentafluorbenzoesäure [German] [ACD/IUPAC Name]
Pentafluorobenzoic acid [ACD/IUPAC Name] [Wiki]
Perfluorobenzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DH6195000 [DBID]
MFCD00002406 [DBID]
76700_FLUKA [DBID]
BRN 2054395 [DBID]
NCIOpen2_005348 [DBID]
NSC 88337 [DBID]
NSC88337 [DBID]
P5360_ALDRICH [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 220.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 86.9±25.9 °C
Index of Refraction: 1.451
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 123.0±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0222  (Modified Grain method)
    MP  (exp database):  101 deg C
    BP  (exp database):  220 deg C
    Subcooled liquid VP: 0.122 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):  1152
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5798.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-007  atm-m3/mole
   Group Method:   8.10E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.378E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -5.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.2265
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7837  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5451
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1017
 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):  16.3 Pa (0.122 mm Hg)
  Log Koa (Koawin est  ): 6.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-007 
       Octanol/air (Koa) model:  1.54E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-006 
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  0.000123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6817 E-12 cm3/molecule-sec
      Half-Life =    15.691 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  182.8
      Log Koc:  2.262 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      106.7  hours   (4.448 days)
    Half-Life from Model Lake :       1287  hours   (53.61 days)

 Removal In Wastewater Treatment:
    Total removal:               2.53  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.77            377          1000       
   Water     36.3            4.32e+003    1000       
   Soil      60.8            8.64e+003    1000       
   Sediment  0.117           3.89e+004    0          
     Persistence Time: 1.25e+003 hr

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