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Search term: MF = 'C_{7}H_{4}ClFO'
ChemSpider 2D Image | 4-Chlorobenzoyl fluoride | C7H4ClFO

4-Chlorobenzoyl fluoride

  • Molecular FormulaC7H4ClFO
  • Average mass158.557 Da
  • Monoisotopic mass157.993469 Da
  • ChemSpider ID9216141

More details:

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

456-21-3 [RN]
4-Chlorbenzoylfluorid [German] [ACD/IUPAC Name]
4-Chlorobenzoyl fluoride [ACD/IUPAC Name]
Benzoyl fluoride, 4-chloro- [ACD/Index Name]
Fluorure de 4-chlorobenzoyle [French] [ACD/IUPAC Name]
4-chloro-benzoyl fluoride
MFCD22053313

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

Density: 1.3±0.1 g/cm3
Boiling Point: 206.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 78.4±22.6 °C
Index of Refraction: 1.514
Molar Refractivity: 36.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.28
ACD/KOC (pH 5.5): 533.18
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.28
ACD/KOC (pH 7.4): 533.18
Polar Surface Area: 17 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 121.9±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.295  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2149
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2402.3 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 :   2.28E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.864E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -2.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4896
   Biowin2 (Non-Linear Model)     :   0.2213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6422  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2968
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  36.1 Pa (0.271 mm Hg)
  Log Koa (Koawin est  ): 3.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-008 
       Octanol/air (Koa) model:  1.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3E-006 
       Mackay model           :  6.64E-006 
       Octanol/air (Koa) model:  1.24E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2504 E-12 cm3/molecule-sec
      Half-Life =     8.554 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   102.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.51
      Log Koc:  1.922 

 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 = 0.661 (BCF = 4.583)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.000228 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.518  hours
    Half-Life from Model Lake :      154.9  hours   (6.453 days)

 Removal In Wastewater Treatment:
    Total removal:              11.71  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                9.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.8            205          1000       
   Water     35.9            900          1000       
   Soil      50.2            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 374 hr

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