ChemSpider 2D Image | 4,4,4-Trifluorobutanoyl chloride | C4H4ClF3O

4,4,4-Trifluorobutanoyl chloride

  • Molecular FormulaC4H4ClF3O
  • Average mass160.522 Da
  • Monoisotopic mass159.990280 Da
  • ChemSpider ID10748229

More details:

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

4,4,4-Trifluorbutanoylchlorid [German] [ACD/IUPAC Name]
4,4,4-Trifluorobutanoyl chloride [ACD/IUPAC Name]
Butanoyl chloride, 4,4,4-trifluoro- [ACD/Index Name]
Chlorure de 4,4,4-trifluorobutanoyle [French] [ACD/IUPAC Name]
4,4,4-trifluorobutanoyl chloride|butanoyl chloride, 4,4,4-trifluoro-
4,4,4-trifluorobutyric acid chloride
406-91-7 [RN]
64461-95-6 [RN]
95%
MFCD00092810 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 86.0±35.0 °C at 760 mmHg
    Vapour Pressure: 67.8±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 32.6±3.0 kJ/mol
    Flash Point: 5.8±25.9 °C
    Index of Refraction: 1.353
    Molar Refractivity: 25.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 11.21
    ACD/KOC (pH 5.5): 196.36
    ACD/LogD (pH 7.4): 1.68
    ACD/BCF (pH 7.4): 11.21
    ACD/KOC (pH 7.4): 196.36
    Polar Surface Area: 17 Å2
    Polarizability: 10.3±0.5 10-24cm3
    Surface Tension: 21.9±3.0 dyne/cm
    Molar Volume: 119.5±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  90.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  64.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.102e+004
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4212.6 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 :   9.23E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -0.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1507
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3855
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8881
 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):  8.29E+003 Pa (62.2 mm Hg)
  Log Koa (Koawin est  ): 1.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E-010 
       Octanol/air (Koa) model:  5.53E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.31E-008 
       Mackay model           :  2.89E-008 
       Octanol/air (Koa) model:  4.43E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3356 E-12 cm3/molecule-sec
      Half-Life =    31.872 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.1E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.06
      Log Koc:  1.506 

 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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.00923 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.373  hours
    Half-Life from Model Lake :      121.2  hours   (5.051 days)

 Removal In Wastewater Treatment:
    Total removal:              78.42  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.60  percent
    Total to Air:               77.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       48.3            765          1000       
   Water     49.2            900          1000       
   Soil      2.48            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 163 hr

    Click to predict properties on the Chemicalize site


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