ChemSpider 2D Image | 1H,1H,2H,2H-Perfluorohexyl iodide | C6H4F9I

1H,1H,2H,2H-Perfluorohexyl iodide

  • Molecular FormulaC6H4F9I
  • Average mass373.986 Da
  • Monoisotopic mass373.921387 Da
  • ChemSpider ID67450

More details:

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

1,1,1,2,2,3,3,4,4-Nonafluor-6-iodhexan [German] [ACD/IUPAC Name]
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodohexane [ACD/IUPAC Name]
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodohexane [French] [ACD/IUPAC Name]
1H,1H,2H,2H-Perfluorohexyl iodide
2043-55-2 [RN]
218-055-6 [EINECS]
Hexane, 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo- [ACD/Index Name]
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodohexane,
1,1,1,2,2,3,3,4,4-Octafluoro-6-iodohexane
1H,1H,2H,2H-Nonafluorohexyl Iodide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00039409 [DBID]
07387_FLUKA [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 150.5±8.0 °C at 760 mmHg
Vapour Pressure: 4.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 58.5±5.6 °C
Index of Refraction: 1.369
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 968.23
ACD/KOC (pH 5.5): 4774.88
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 968.23
ACD/KOC (pH 7.4): 4774.88
Polar Surface Area: 0 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 19.4±3.0 dyne/cm
Molar Volume: 195.6±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  125.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.007527
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E+001  atm-m3/mole
   Group Method:   2.50E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.807E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  2.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5027
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2234  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5734  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0576
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1146
 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):  1.87E+003 Pa (14 mm Hg)
  Log Koa (Koawin est  ): 3.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-009 
       Octanol/air (Koa) model:  4.2E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-008 
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  3.36E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6166 E-12 cm3/molecule-sec
      Half-Life =    17.346 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.33E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.757E+004
      Log Koc:  4.245 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.871E-007  L/mol-sec
  Kb Half-Life at pH 8: 2.790E+004  years  
  Kb Half-Life at pH 7: 2.790E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.833 (BCF = 6809)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  25 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.973  hours
    Half-Life from Model Lake :      183.7  hours   (7.654 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.99  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    58.07  percent
    Total to Air:               41.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.73            416          1000       
   Water     3.42            4.32e+003    1000       
   Soil      1.01            8.64e+003    1000       
   Sediment  92.8            3.89e+004    0          
     Persistence Time: 2.54e+003 hr

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