ChemSpider 2D Image | 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-decanol | C10H5F17O

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-decanol

  • Molecular FormulaC10H5F17O
  • Average mass464.119 Da
  • Monoisotopic mass464.006897 Da
  • ChemSpider ID13360991

More details:






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

2-Decanol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro- [ACD/Index Name]
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluor-2-decanol [German] [ACD/IUPAC Name]
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-decanol [ACD/IUPAC Name]
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadécafluoro-2-décanol [French] [ACD/IUPAC Name]
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecan-2-ol
70616-99-8 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 193.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.0±6.0 kJ/mol
Flash Point: 70.8±27.3 °C
Index of Refraction: 1.295
Molar Refractivity: 52.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.74
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18170.82
ACD/KOC (pH 5.5): 38944.62
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18170.76
ACD/KOC (pH 7.4): 38944.49
Polar Surface Area: 20 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 15.7±3.0 dyne/cm
Molar Volume: 284.5±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) =  7.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.299  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001688
       log Kow used: 7.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6999e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E+000  atm-m3/mole
   Group Method:   2.74E+002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.45  (KowWin est)
  Log Kaw used:  2.229  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1226
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.3357  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.9591  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2110
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6162
 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):  35.5 Pa (0.266 mm Hg)
  Log Koa (Koawin est  ): 5.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-008 
       Octanol/air (Koa) model:  4.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.06E-006 
       Mackay model           :  6.77E-006 
       Octanol/air (Koa) model:  3.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4295 E-12 cm3/molecule-sec
      Half-Life =    24.903 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.91E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.097E+005
      Log Koc:  5.322 

 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 = 4.187 (BCF = 1.538e+004)
       log Kow used: 7.45 (estimated)

 Volatilization from Water:
    Henry LC:  274 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.198  hours
    Half-Life from Model Lake :      204.6  hours   (8.526 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.97  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    60.03  percent
    Total to Air:               39.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.952           598          1000       
   Water     1.27            4.32e+003    1000       
   Soil      1.3             8.64e+003    1000       
   Sediment  96.5            3.89e+004    0          
     Persistence Time: 6.31e+003 hr




                    

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