ChemSpider 2D Image | 6:2 FTOH | C8H5F13O

6:2 FTOH

  • Molecular FormulaC8H5F13O
  • Average mass364.104 Da
  • Monoisotopic mass364.013275 Da
  • ChemSpider ID62741

More details:






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

1H,1H,2H,2H-Perfluoro-1-octanol
1H,1H,2H,2H-Perfluorooctan-1-ol
1H,1H,2H,2H-Perfluorooctanol
1-Octanol, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro- [ACD/Index Name]
2-(Perfluorohexyl)ethanol
211-477-1 [EINECS]
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluor-1-octanol [German] [ACD/IUPAC Name]
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-octanol [ACD/IUPAC Name]
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridécafluoro-1-octanol [French] [ACD/IUPAC Name]
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
More...

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

G2R5YO5N3V [DBID]
MFCD00042143 [DBID]
370533_ALDRICH [DBID]
77278_FLUKA [DBID]
UNII:G2R5YO5N3V [DBID]
UNII-G2R5YO5N3V [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 174.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.8±6.0 kJ/mol
Flash Point: 91.7±0.0 °C
Index of Refraction: 1.298
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1112.15
ACD/KOC (pH 5.5): 5272.81
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1112.15
ACD/KOC (pH 7.4): 5272.81
Polar Surface Area: 20 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 16.4±3.0 dyne/cm
Molar Volume: 229.2±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.964  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2738
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.009415 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-001  atm-m3/mole
   Group Method:   1.65E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.687E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  0.788  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7071
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9810  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4103  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4529
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6503
 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):  115 Pa (0.862 mm Hg)
  Log Koa (Koawin est  ): 4.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E-008 
       Octanol/air (Koa) model:  1.59E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.43E-007 
       Mackay model           :  2.09E-006 
       Octanol/air (Koa) model:  1.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1815 E-12 cm3/molecule-sec
      Half-Life =     2.558 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.52E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.134E+004
      Log Koc:  4.055 

 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 = 3.609 (BCF = 4064)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.65 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.948  hours
    Half-Life from Model Lake :      181.2  hours   (7.552 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.85  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    56.80  percent
    Total to Air:               42.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.17            61.4         1000       
   Water     4.96            4.32e+003    1000       
   Soil      10.4            8.64e+003    1000       
   Sediment  82.4            3.89e+004    0          
     Persistence Time: 1.79e+003 hr




                    

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