ChemSpider 2D Image | 1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-7-iodoheptane | C7H4F11I

1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-7-iodoheptane

  • Molecular FormulaC7H4F11I
  • Average mass423.994 Da
  • Monoisotopic mass423.918182 Da
  • ChemSpider ID66907

More details:

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

1,1,1,2,2,3,3,4,4,5,5-Undecafluor-7-iodheptan [German] [ACD/IUPAC Name]
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-7-iodoheptane [ACD/IUPAC Name]
1,1,1,2,2,3,3,4,4,5,5-Undécafluoro-7-iodoheptane [French] [ACD/IUPAC Name]
1682-31-1 [RN]
216-862-8 [EINECS]
Heptane, 1,1,1,2,2,3,3,4,4,5,5-undecafluoro-7-iodo- [ACD/Index Name]
17132-01-3 [RN]
1-Iodo-1H,1H,2H,2H-perfluoroheptane
3,5-Cyclocholestane, (3a,5S)- (9CI)
MFCD18641886 [MDL number]
More...

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 170.5±8.0 °C at 760 mmHg
    Vapour Pressure: 1.9±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.0±3.0 kJ/mol
    Flash Point: 69.6±5.6 °C
    Index of Refraction: 1.359
    Molar Refractivity: 49.1±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.62
    ACD/LogD (pH 5.5): 5.04
    ACD/BCF (pH 5.5): 3992.03
    ACD/KOC (pH 5.5): 13162.20
    ACD/LogD (pH 7.4): 5.04
    ACD/BCF (pH 7.4): 3992.03
    ACD/KOC (pH 7.4): 13162.20
    Polar Surface Area: 0 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 18.8±3.0 dyne/cm
    Molar Volume: 223.1±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) =  6.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0005521
       log Kow used: 6.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00053582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E+001  atm-m3/mole
   Group Method:   2.50E+002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.639E+003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.85  (KowWin est)
  Log Kaw used:  3.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7104
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9008  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3479  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0112
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4489
 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):  808 Pa (6.06 mm Hg)
  Log Koa (Koawin est  ): 3.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-009 
       Octanol/air (Koa) model:  7.31E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.34E-007 
       Mackay model           :  2.97E-007 
       Octanol/air (Koa) model:  5.85E-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): 2.16E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.118E+004
      Log Koc:  4.909 

 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 = 4.577 (BCF = 3.775e+004)
       log Kow used: 6.85 (estimated)

 Volatilization from Water:
    Henry LC:  250 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.101  hours
    Half-Life from Model Lake :      195.6  hours   (8.149 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.99  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    59.73  percent
    Total to Air:               40.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            416          1000       
   Water     1.47            4.32e+003    1000       
   Soil      0.423           8.64e+003    1000       
   Sediment  97              3.89e+004    0          
     Persistence Time: 5.54e+003 hr

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