ChemSpider 2D Image | 5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluoro-2,4-decanedione | C10H5F13O2

5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluoro-2,4-decanedione

  • Molecular FormulaC10H5F13O2
  • Average mass404.125 Da
  • Monoisotopic mass404.008209 Da
  • ChemSpider ID2062559

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

2,4-Decanedione, 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro- [ACD/Index Name]
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluor-2,4-decandion [German] [ACD/IUPAC Name]
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluoro-2,4-decanedione [ACD/IUPAC Name]
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridécafluoro-2,4-décanedione [French] [ACD/IUPAC Name]
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecane-2,4-dione
(Perfluoroheptanoyl)acetone
[82822-26-2] [RN]
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluoro-2,4-dione
'5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluoro-2,4-dione
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecan-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04038336 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 199.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.6±3.0 kJ/mol
    Flash Point: 74.3±20.1 °C
    Index of Refraction: 1.313
    Molar Refractivity: 50.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 8.05
    ACD/LogD (pH 5.5): 5.93
    ACD/BCF (pH 5.5): 18790.41
    ACD/KOC (pH 5.5): 39388.49
    ACD/LogD (pH 7.4): 5.29
    ACD/BCF (pH 7.4): 4290.19
    ACD/KOC (pH 7.4): 8993.10
    Polar Surface Area: 34 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 18.1±3.0 dyne/cm
    Molar Volume: 259.0±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.43  (Modified Grain method)
    Subcooled liquid VP: 0.453 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):  0.08621
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.652E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -1.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8713
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6876  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1786  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3592
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6724
 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):  60.4 Pa (0.453 mm Hg)
  Log Koa (Koawin est  ): 6.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E-008 
       Octanol/air (Koa) model:  1.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-006 
       Mackay model           :  3.97E-006 
       Octanol/air (Koa) model:  9.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3822 E-12 cm3/molecule-sec
      Half-Life =    27.985 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5720
      Log Koc:  3.757 

 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 = 3.380 (BCF = 2398)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.00105 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.172  hours
    Half-Life from Model Lake :      203.2  hours   (8.465 days)

 Removal In Wastewater Treatment:
    Total removal:              86.34  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    81.94  percent
    Total to Air:                3.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.917           672          1000       
   Water     2               4.32e+003    1000       
   Soil      78.6            8.64e+003    1000       
   Sediment  18.4            3.89e+004    0          
     Persistence Time: 5.14e+003 hr

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