ChemSpider 2D Image | 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorodecanedial | C10H2F16O2

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorodecanedial

  • Molecular FormulaC10H2F16O2
  • Average mass458.096 Da
  • Monoisotopic mass457.979919 Da
  • ChemSpider ID9234702

More details:

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

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluordecandial [German] [ACD/IUPAC Name]
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorodecanedial [ACD/IUPAC Name]
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadécafluorodécanedial [French] [ACD/IUPAC Name]
Decanedial, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 162.1±40.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±3.0 kJ/mol
Flash Point: 57.7±21.5 °C
Index of Refraction: 1.297
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 10.10
ACD/LogD (pH 5.5): 7.15
ACD/BCF (pH 5.5): 158755.02
ACD/KOC (pH 5.5): 183762.73
ACD/LogD (pH 7.4): 7.15
ACD/BCF (pH 7.4): 158755.02
ACD/KOC (pH 7.4): 183762.73
Polar Surface Area: 34 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 17.1±3.0 dyne/cm
Molar Volume: 275.8±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.175  (Modified Grain method)
    Subcooled liquid VP: 0.179 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):  0.008616
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.224E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  0.049  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3727
   Biowin2 (Non-Linear Model)     :   0.0511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5345  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3526  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9911
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5926
 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):  23.9 Pa (0.179 mm Hg)
  Log Koa (Koawin est  ): 6.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-007 
       Octanol/air (Koa) model:  2.58E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.54E-006 
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  2.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6076 E-12 cm3/molecule-sec
      Half-Life =    17.603 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.3E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.432E+004
      Log Koc:  4.536 

 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 = 3.977 (BCF = 9474)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.0274 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.23  hours
    Half-Life from Model Lake :      203.8  hours   (8.491 days)

 Removal In Wastewater Treatment:
    Total removal:              94.66  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    81.93  percent
    Total to Air:               12.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.612           422          1000       
   Water     1.26            4.32e+003    1000       
   Soil      54.1            8.64e+003    1000       
   Sediment  44              3.89e+004    0          
     Persistence Time: 6.86e+003 hr

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