ChemSpider 2D Image | 4-(Trifluoromethyl)hexafluoro-2-pentenoic acid | C6HF9O2

4-(Trifluoromethyl)hexafluoro-2-pentenoic acid

  • Molecular FormulaC6HF9O2
  • Average mass276.057 Da
  • Monoisotopic mass275.983276 Da
  • ChemSpider ID3089139

More details:

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

103229-89-6 [RN]
2,3,4,5,5,5-Hexafluor-4-(trifluormethyl)-2-pentensäure [German] [ACD/IUPAC Name]
2,3,4,5,5,5-Hexafluoro-4-(trifluoromethyl)-2-pentenoic acid [ACD/IUPAC Name]
239795-58-5 [RN]
2-Pentenoic acid, 2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)- [ACD/Index Name]
4-(Trifluoromethyl)hexafluoro-2-pentenoic acid [ACD/IUPAC Name]
Acide 2,3,4,5,5,5-hexafluoro-4-(trifluorométhyl)-2-penténoïque [French] [ACD/IUPAC Name]
Perfluoro(4-methylpent-2-enoic acid)
QVYFUYFXFFXFFFXFFF [WLN]
Nonafluoro(4-methylpent-2-enoic acid)

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

MFCD00153286 [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: 140.6±40.0 °C at 760 mmHg
Vapour Pressure: 3.5±0.5 mmHg at 25°C
Enthalpy of Vaporization: 41.7±6.0 kJ/mol
Flash Point: 38.9±27.3 °C
Index of Refraction: 1.319
Molar Refractivity: 32.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 18.9±3.0 dyne/cm
Molar Volume: 164.6±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  249.2
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.667 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.877E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -1.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5360
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7157  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1328  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2960
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6886
 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):  324 Pa (2.43 mm Hg)
  Log Koa (Koawin est  ): 4.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E-009 
       Octanol/air (Koa) model:  6.78E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.34E-007 
       Mackay model           :  7.41E-007 
       Octanol/air (Koa) model:  5.42E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2178 E-12 cm3/molecule-sec
      Half-Life =     4.823 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.872 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.028000 E-17 cm3/molecule-sec
      Half-Life =    40.929 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.38E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  543.3
      Log Koc:  2.735 

 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: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.000361 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4.39  hours
    Half-Life from Model Lake :      187.2  hours   (7.8 days)

 Removal In Wastewater Treatment:
    Total removal:              17.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.04  percent
    Total to Air:               13.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.34            104          1000       
   Water     16.5            4.32e+003    1000       
   Soil      78              8.64e+003    1000       
   Sediment  0.187           3.89e+004    0          
     Persistence Time: 873 hr

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