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ChemSpider 2D Image | Perfluorohexanephosphonic acid | C6H2F13O3P

Perfluorohexanephosphonic acid

  • Molecular FormulaC6H2F13O3P
  • Average mass400.031 Da
  • Monoisotopic mass399.953400 Da
  • ChemSpider ID14462444

More details:

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

Perfluorohexanephosphonic acid
(Tridecafluorhexyl)phosphonsäure [German] [ACD/IUPAC Name]
(Tridecafluorohexyl)phosphonic acid [ACD/IUPAC Name]
Acide (tridécafluorohexyl)phosphonique [French] [ACD/IUPAC Name]
Phosphonic acid, (1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)- [ACD/Index Name]
40143-76-8 [RN]
75790-84-0 [RN]
PFHxPA

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

Density: 1.8±0.0 g/cm3
Boiling Point: 214.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 49.7±0.0 kJ/mol
Flash Point: 83.4±0.0 °C
Index of Refraction: 1.307
Molar Refractivity: 41.7±0.0 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.16
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 16.5±0.0 10-24cm3
Surface Tension: 21.8±0.0 dyne/cm
Molar Volume: 217.8±0.0 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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000974  (Modified Grain method)
    Subcooled liquid VP: 0.00158 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):  0.3993
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31283 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 :   3.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -4.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8830
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7416  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2290  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0860
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8351
 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):  0.211 Pa (0.00158 mm Hg)
  Log Koa (Koawin est  ): 9.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  0.000553 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000514 
       Mackay model           :  0.00114 
       Octanol/air (Koa) model:  0.0424 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2800 E-12 cm3/molecule-sec
      Half-Life =    38.200 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000826 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9479
      Log Koc:  3.977 

 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 = 2.802 (BCF = 634.5)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3044  hours   (126.8 days)
    Half-Life from Model Lake : 3.337E+004  hours   (1390 days)

 Removal In Wastewater Treatment:
    Total removal:              58.64  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.291           917          1000       
   Water     4.6             4.32e+003    1000       
   Soil      87.2            8.64e+003    1000       
   Sediment  7.91            3.89e+004    0          
     Persistence Time: 6.34e+003 hr

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