ChemSpider 2D Image | 4,4,5,5,6,6,6-Heptafluoro-2-iodo-1-hexanol | C6H6F7IO

4,4,5,5,6,6,6-Heptafluoro-2-iodo-1-hexanol

  • Molecular FormulaC6H6F7IO
  • Average mass354.004 Da
  • Monoisotopic mass353.935150 Da
  • ChemSpider ID10335315

More details:

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

1-Hexanol, 4,4,5,5,6,6,6-heptafluoro-2-iodo- [ACD/Index Name]
4,4,5,5,6,6,6-Heptafluor-2-iod-1-hexanol [German] [ACD/IUPAC Name]
4,4,5,5,6,6,6-Heptafluoro-2-iodo-1-hexanol [ACD/IUPAC Name]
4,4,5,5,6,6,6-Heptafluoro-2-iodo-1-hexanol [French] [ACD/IUPAC Name]
4,4,5,5,6,6,6-Heptafluoro-2-iodohexan-1-ol
1,1,1,2,2,3,3-Heptafluoro-6-hydroxy-5-iodohexane, 2-Iodo-3-(perfluoropropyl)propan-1-ol
1,1,1,2,2,3,3-Heptafluoro-6-hydroxy-5-iodohexane; 2-Iodo-3-(perfluoropropyl)propan-1-ol
2-Iodo-1H,1H,2H,3H,3H-Heptafluorohexan-1-ol
2-iodo-4,4,5,5,6,6,6-heptafluorohexan-1-ol
647-84-7 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.9±0.1 g/cm3
    Boiling Point: 165.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.6±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 46.8±6.0 kJ/mol
    Flash Point: 53.7±27.3 °C
    Index of Refraction: 1.411
    Molar Refractivity: 45.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 65.76
    ACD/KOC (pH 5.5): 696.50
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 65.76
    ACD/KOC (pH 7.4): 696.50
    Polar Surface Area: 20 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 25.6±3.0 dyne/cm
    Molar Volume: 182.6±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.091  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.324
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-004  atm-m3/mole
   Group Method:   4.45E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.546E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -2.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1505
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6396  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8852  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1251
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1865
 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):  10.9 Pa (0.0815 mm Hg)
  Log Koa (Koawin est  ): 6.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E-007 
       Octanol/air (Koa) model:  4.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.97E-006 
       Mackay model           :  2.21E-005 
       Octanol/air (Koa) model:  3.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4370 E-12 cm3/molecule-sec
      Half-Life =     3.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  343.7
      Log Koc:  2.536 

 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 = 2.283 (BCF = 191.8)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      26.67  hours   (1.111 days)
    Half-Life from Model Lake :      448.8  hours   (18.7 days)

 Removal In Wastewater Treatment:
    Total removal:              26.04  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.99  percent
    Total to Air:                1.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.525           74.7         1000       
   Water     5.49            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  1.66            3.89e+004    0          
     Persistence Time: 4.18e+003 hr

    Click to predict properties on the Chemicalize site


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