ChemSpider 2D Image | Perfluorobenzoyl chloride | C7ClF5O

Perfluorobenzoyl chloride

  • Molecular FormulaC7ClF5O
  • Average mass230.519 Da
  • Monoisotopic mass229.955780 Da
  • ChemSpider ID67799

More details:

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

2,3,4,5,6-pentafluorobenzoyl chloride
2054397 [Beilstein]
218-842-4 [EINECS]
2251-50-5 [RN]
Benzoyl chloride, 2,3,4,5,6-pentafluoro- [ACD/Index Name]
Chlorure de pentafluorobenzoyle [French] [ACD/IUPAC Name]
Pentafluorbenzoylchlorid [German] [ACD/IUPAC Name]
Pentafluorobenzoic acid chloride
Pentafluorobenzoyl chloride [ACD/IUPAC Name]
Perfluorobenzoyl chloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00000657 [DBID]
103772_ALDRICH [DBID]
76732_FLUKA [DBID]
76733_FLUKA [DBID]
NSC 97002 [DBID]
NSC97002 [DBID]
P0782_SIGMA [DBID]
ZINC01627117 [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: 158.5±35.0 °C at 760 mmHg
Vapour Pressure: 2.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.5±3.0 kJ/mol
Flash Point: 49.7±25.9 °C
Index of Refraction: 1.445
Molar Refractivity: 36.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.73
ACD/KOC (pH 5.5): 413.43
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.73
ACD/KOC (pH 7.4): 413.43
Polar Surface Area: 17 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 136.9±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3  (Modified Grain method)
    BP  (exp database):  158.5 deg C
    Subcooled liquid VP: 2.46 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):  250.1
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6304.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.789E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -1.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.4121
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6550  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1132
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  328 Pa (2.46 mm Hg)
  Log Koa (Koawin est  ): 4.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E-009 
       Octanol/air (Koa) model:  5.81E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.3E-007 
       Mackay model           :  7.32E-007 
       Octanol/air (Koa) model:  4.65E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3980 E-12 cm3/molecule-sec
      Half-Life =    26.873 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.31E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  650.2
      Log Koc:  2.813 

 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 = 1.178 (BCF = 15.05)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.000285 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.668  hours
    Half-Life from Model Lake :      178.2  hours   (7.427 days)

 Removal In Wastewater Treatment:
    Total removal:              14.29  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.60  percent
    Total to Air:               11.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.43            645          1000       
   Water     19.3            4.32e+003    1000       
   Soil      72.1            8.64e+003    1000       
   Sediment  0.156           3.89e+004    0          
     Persistence Time: 822 hr

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