ChemSpider 2D Image | 1H,1H,2H,2H- Perfluorodecanethiol | C10H5F17S

1H,1H,2H,2H- Perfluorodecanethiol

  • Molecular FormulaC10H5F17S
  • Average mass480.185 Da
  • Monoisotopic mass479.984039 Da
  • ChemSpider ID472640

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

1H,1H,2H,2H- Perfluorodecanethiol
1,1,2,2-TETRAHYDROPERFLUORODECANETHIOL
1-Decanethiol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro- [ACD/Index Name]
1H,1H,2H,2H-Perfluoro-1-decanethiol
1H,1H,2H,2H-PERFLUORODECANETHIOL
2-(Perfluorooctyl)ethyl mercaptan
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluor-1-decanthiol [German] [ACD/IUPAC Name]
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-1-decanethiol [ACD/IUPAC Name]
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadécafluoro-1-décanethiol [French] [ACD/IUPAC Name]
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecane-1-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

08686_FLUKA [DBID]
660493_ALDRICH [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 199.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 75.0±15.6 °C
Index of Refraction: 1.315
Molar Refractivity: 58.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 6.93
ACD/BCF (pH 5.5): 108570.01
ACD/KOC (pH 5.5): 140000.66
ACD/LogD (pH 7.4): 6.93
ACD/BCF (pH 7.4): 107914.93
ACD/KOC (pH 7.4): 139155.94
Polar Surface Area: 39 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 16.3±3.0 dyne/cm
Molar Volume: 300.6±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) =  8.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  99.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  38.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.237e-005
       log Kow used: 8.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8018e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E+003  atm-m3/mole
   Group Method:   9.96E+004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.085E+006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.94  (KowWin est)
  Log Kaw used:  5.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2890
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.1402  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.8065  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1512
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4515
 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):  4.87E+003 Pa (36.5 mm Hg)
  Log Koa (Koawin est  ): 3.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E-010 
       Octanol/air (Koa) model:  1.3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-008 
       Mackay model           :  4.93E-008 
       Octanol/air (Koa) model:  1.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4815 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.58E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.004E+006
      Log Koc:  6.903 

 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 = 2.157 (BCF = 143.4)
       log Kow used: 8.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E+004 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.236  hours
    Half-Life from Model Lake :      208.1  hours   (8.672 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    59.91  percent
    Total to Air:               39.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0847          6.19         1000       
   Water     1.23            4.32e+003    1000       
   Soil      0.119           8.64e+003    1000       
   Sediment  98.6            3.89e+004    0          
     Persistence Time: 6.45e+003 hr




                    

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