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ChemSpider 2D Image | PFPA | C6F10O3

PFPA

  • Molecular FormulaC6F10O3
  • Average mass310.046 Da
  • Monoisotopic mass309.968781 Da
  • ChemSpider ID61061

More details:






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

2,2,3,3,3-pentafluoro-a-propanol
206-604-2 [EINECS]
356-42-3 [RN]
Anhydride pentafluoropropanoïque [French] [ACD/IUPAC Name]
Boron trichloride/methanol
Melatonin and related acyl tryptamines
Pentafluoropropanoic anhydride [ACD/IUPAC Name]
Pentafluoropropionic anhydride
pentafluoropropionic anhydride (PFPA)
Pentafluorpropansäureanhydrid [German] [ACD/IUPAC Name]
More...

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

0LFE7U11O5 [DBID]
MFCD00000429 [DBID]
252387_ALDRICH [DBID]
33167_SUPELCO [DBID]
33168_SUPELCO [DBID]
394904_ALDRICH [DBID]
NSC 174167 [DBID]
NSC174167 [DBID]
UNII:0LFE7U11O5 [DBID]
UNII-0LFE7U11O5 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20-23-26-36/37/39-45 Alfa Aesar A14472
      34 Alfa Aesar A14472
      8 Alfa Aesar A14472
      Corrosive/Stench/Moisture Sensitive/Store under Argon/Keep Cold SynQuest 2126-2-02, 22776
      Danger Alfa Aesar A14472
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A14472
      H314 Alfa Aesar A14472
      MOISTURE SENSITIVE, CORROSIVE Matrix Scientific 006130
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A14472
      R34,R41 SynQuest 2126-2-02, 22776
      S13,S23,S24/25,S26,S27,S36/37/39,S45 SynQuest 2126-2-02, 22776
  • Gas Chromatography
    • Retention Index (Kovats):

      312 (estimated with error: 89) NIST Spectra mainlib_230800, replib_283873
    • Retention Index (Normal Alkane):

      606 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 240 C; End time: 0 min; Start time: 0 min; CAS no: 356423; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Rodin, A.A., Gas Chromatographic One-Step Determination of Number of Hydroxyl Groups in Polyphenols with Mixed Derivatization Reagents, Zh. Anal. Khim. (Rus.), 57(7), 2002, 732-736, In original 732-736., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 356423; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Encyclopedia of Chromatography. Derivatization of Amines, Amino Acids, Amides and Imides for GC Analysis, Marcel Dekker, Inc, New York - Basel, 2001, 224.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 70.5±0.0 °C at 760 mmHg
Vapour Pressure: 128.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.2±3.0 kJ/mol
Flash Point: -6.4±20.8 °C
Index of Refraction: 1.290
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 411.14
ACD/KOC (pH 5.5): 2586.40
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 411.14
ACD/KOC (pH 7.4): 2586.40
Polar Surface Area: 43 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 17.9±3.0 dyne/cm
Molar Volume: 182.8±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  64.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -72.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  116  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  73 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  145.6
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.250E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  0.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8088
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0638  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5447  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0988
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1676
 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):  1.51E+004 Pa (113 mm Hg)
  Log Koa (Koawin est  ): 1.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-010 
       Octanol/air (Koa) model:  1.52E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.19E-009 
       Mackay model           :  1.59E-008 
       Octanol/air (Koa) model:  1.22E-009 

 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): 1.16E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  318.4
      Log Koc:  2.503 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.581E+008  L/mol-sec
  Kb Half-Life at pH 8:       0.004  seconds
  Kb Half-Life at pH 7:       0.044  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.983 (BCF = 9.624)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.0611 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.814  hours
    Half-Life from Model Lake :      167.4  hours   (6.976 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.96  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.68  percent
    Total to Air:               95.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       48.4            1e+005       1000       
   Water     49.6            4.32e+003    1000       
   Soil      1.69            8.64e+003    1000       
   Sediment  0.261           3.89e+004    0          
     Persistence Time: 184 hr




                    

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