ChemSpider 2D Image | Perfluorononanoic acid | C9HF17O2

Perfluorononanoic acid

  • Molecular FormulaC9HF17O2
  • Average mass464.076 Da
  • Monoisotopic mass463.970520 Da
  • ChemSpider ID61138

More details:

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

1897287 [Beilstein]
206-801-3 [EINECS]
375-95-1 [RN]
5830Z6S63M
Acide heptadécafluorononanoïque [French] [ACD/IUPAC Name]
Heptadecafluornonansäure [German] [ACD/IUPAC Name]
Heptadecafluorononanoic acid [ACD/IUPAC Name]
MFCD00039605 [MDL number]
n-Heptadecafluorononanoic acid
Nonanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro- [ACD/Index Name]
More...

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

394459_ALDRICH [DBID]
77284_FLUKA [DBID]
AIDS158769 [DBID]
AIDS-158769 [DBID]
NCI60_027328 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 196.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 47.7±6.0 kJ/mol
Flash Point: 72.6±25.9 °C
Index of Refraction: 1.289
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.64
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 11.26
ACD/KOC (pH 5.5): 17.20
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 10.65
ACD/KOC (pH 7.4): 16.26
Polar Surface Area: 37 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 16.6±3.0 dyne/cm
Molar Volume: 264.7±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) =  7.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0829  (Modified Grain method)
    Subcooled liquid VP: 0.111 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001882
       log Kow used: 7.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9422e-005 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 :   4.77E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.690E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.27  (KowWin est)
  Log Kaw used:  1.290  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2086
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5404  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2153  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2814
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3168
 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):  14.8 Pa (0.111 mm Hg)
  Log Koa (Koawin est  ): 5.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-007 
       Octanol/air (Koa) model:  2.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-006 
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  1.88E-005 

 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): 1.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.23E+005
      Log Koc:  5.090 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.477 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.201  hours
    Half-Life from Model Lake :      204.6  hours   (8.527 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.89  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    82.42  percent
    Total to Air:               12.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.348           494          1000       
   Water     0.826           4.32e+003    1000       
   Soil      37.7            8.64e+003    1000       
   Sediment  61.1            3.89e+004    0          
     Persistence Time: 9.74e+003 hr

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