ChemSpider 2D Image | 3-Chloro-2,2,3,3-tetrafluoropropanoyl fluoride | C3ClF5O

3-Chloro-2,2,3,3-tetrafluoropropanoyl fluoride

  • Molecular FormulaC3ClF5O
  • Average mass182.477 Da
  • Monoisotopic mass181.955780 Da
  • ChemSpider ID2062655

More details:






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

3-Chlor-2,2,3,3-tetrafluorpropanoylfluorid [German] [ACD/IUPAC Name]
3-Chloro-2,2,3,3-tetrafluoropropanoyl fluoride [ACD/IUPAC Name]
Fluorure de 3-chloro-2,2,3,3-tétrafluoropropanoyle [French] [ACD/IUPAC Name]
Propanoyl fluoride, 3-chloro-2,2,3,3-tetrafluoro- [ACD/Index Name]
3-Chlorotetrafluoropropanoyl fluoride
3-Chlorotetrafluoropropionyl fluoride
3-CHLOROTETRAFLUOROPROPIONYLFLUORIDE
5930-66-5 [RN]
Chlorotetrafluoropropionyl fluoride
MFCD03424470 [MDL number]

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

ZINC04253760 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 51.7±40.0 °C at 760 mmHg
Vapour Pressure: 272.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.5±3.0 kJ/mol
Flash Point: -14.9±27.3 °C
Index of Refraction: 1.304
Molar Refractivity: 21.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.69
ACD/KOC (pH 5.5): 561.67
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.69
ACD/KOC (pH 7.4): 561.67
Polar Surface Area: 17 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 17.4±3.0 dyne/cm
Molar Volume: 113.9±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  46.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -74.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  331  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8951
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2435.7 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 :   1.14E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.879E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -0.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1814
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1985  (months      )
   Biowin4 (Primary Survey Model) :   3.1770  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3925
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1530
 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):  4.39E+004 Pa (329 mm Hg)
  Log Koa (Koawin est  ): 1.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84E-011 
       Octanol/air (Koa) model:  4.29E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.47E-009 
       Mackay model           :  5.47E-009 
       Octanol/air (Koa) model:  3.43E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.97E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45
      Log Koc:  1.653 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.0114 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.448  hours
    Half-Life from Model Lake :      129.1  hours   (5.378 days)

 Removal In Wastewater Treatment:
    Total removal:              81.73  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.55  percent
    Total to Air:               81.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       49.5            1e+005       1000       
   Water     48.5            1.44e+003    1000       
   Soil      1.92            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 176 hr




                    

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