ChemSpider 2D Image | 3,3,3-Trifluoro-2-(heptafluoropropoxy)propanoyl fluoride | C6HF11O2

3,3,3-Trifluoro-2-(heptafluoropropoxy)propanoyl fluoride

  • Molecular FormulaC6HF11O2
  • Average mass314.053 Da
  • Monoisotopic mass313.980103 Da
  • ChemSpider ID9100296

More details:

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

3,3,3-Trifluor-2-(heptafluorpropoxy)propanoylfluorid [German] [ACD/IUPAC Name]
3,3,3-Trifluoro-2-(heptafluoropropoxy)propanoyl fluoride [ACD/IUPAC Name]
Fluorure de 3,3,3-trifluoro-2-(heptafluoropropoxy)propanoyle [French] [ACD/IUPAC Name]
Propanoyl fluoride, 3,3,3-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 116.7±40.0 °C at 760 mmHg
Vapour Pressure: 18.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±3.0 kJ/mol
Flash Point: 24.7±22.2 °C
Index of Refraction: 1.277
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.55
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1404.78
ACD/KOC (pH 5.5): 6232.40
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1404.78
ACD/KOC (pH 7.4): 6232.40
Polar Surface Area: 26 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 15.2±3.0 dyne/cm
Molar Volume: 191.6±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  103.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  37.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  139.5
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.217 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 :   2.93E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.108E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  1.078  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1580
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0463  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5292  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0550
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2555
 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):  4.73E+003 Pa (35.5 mm Hg)
  Log Koa (Koawin est  ): 1.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34E-010 
       Octanol/air (Koa) model:  3.1E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.29E-008 
       Mackay model           :  5.07E-008 
       Octanol/air (Koa) model:  2.48E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0018 E-12 cm3/molecule-sec
      Half-Life =  5795.034 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.68E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  271.3
      Log Koc:  2.433 

 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 = 0.979 (BCF = 9.524)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.293 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.812  hours
    Half-Life from Model Lake :      168.4  hours   (7.015 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.13  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.62  percent
    Total to Air:               98.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       49.1            1.39e+005    1000       
   Water     50              4.32e+003    1000       
   Soil      0.644           8.64e+003    1000       
   Sediment  0.259           3.89e+004    0          
     Persistence Time: 182 hr

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