ChemSpider 2D Image | PFPeA | C5HF9O2

PFPeA

  • Molecular FormulaC5HF9O2
  • Average mass264.046 Da
  • Monoisotopic mass263.983276 Da
  • ChemSpider ID68426

More details:






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

220-300-7 [EINECS]
2706-90-3 [RN]
Acide nonafluoropentanoïque [French] [ACD/IUPAC Name]
Nonafluoropentanoic acid [ACD/IUPAC Name]
Nonafluorovaleric Acid
Nonafluorpentansäure [German] [ACD/IUPAC Name]
Pentanoic acid, 2,2,3,3,4,4,5,5,5-nonafluoro- [ACD/Index Name]
Perfluoropentanoic acid
PFPeA
(Nonafluorovaleric acid)
More...

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

MFCD00040211 [DBID]
396575_ALDRICH [DBID]
77285_FLUKA [DBID]
NSC 18404 [DBID]
NSC18404 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 124.4±35.0 °C at 760 mmHg
Vapour Pressure: 7.9±0.4 mmHg at 25°C
Enthalpy of Vaporization: 40.0±6.0 kJ/mol
Flash Point: 29.1±25.9 °C
Index of Refraction: 1.290
Molar Refractivity: 28.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 17.9±3.0 dyne/cm
Molar Volume: 154.9±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  61.11
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.716 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 :   6.26E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.934E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -1.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3777
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8309  (months      )
   Biowin4 (Primary Survey Model) :   3.1176  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4670
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0202
 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):  631 Pa (4.73 mm Hg)
  Log Koa (Koawin est  ): 4.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76E-009 
       Octanol/air (Koa) model:  2.41E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.72E-007 
       Mackay model           :  3.81E-007 
       Octanol/air (Koa) model:  1.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5200 E-12 cm3/molecule-sec
      Half-Life =    20.569 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.76E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  269.9
      Log Koc:  2.431 

 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: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.000626 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.178  hours
    Half-Life from Model Lake :      170.9  hours   (7.122 days)

 Removal In Wastewater Treatment:
    Total removal:              29.11  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     9.70  percent
    Total to Air:               19.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.85            494          1000       
   Water     9.61            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  0.643           1.3e+004     0          
     Persistence Time: 1.11e+003 hr




                    

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