ChemSpider 2D Image | (Pentafluoro-lambda~6~-sulfanyl)benzene | C6H5F5S

(Pentafluoro-λ6-sulfanyl)benzene

  • Molecular FormulaC6H5F5S
  • Average mass204.161 Da
  • Monoisotopic mass204.003204 Da
  • ChemSpider ID8118076

More details:






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

(Pentafluorosulfur)benzene
(Pentafluoro-λ6-sulfanyl)benzene [ACD/IUPAC Name]
(Pentafluoro-λ6-sulfanyl)benzène [French] [ACD/IUPAC Name]
(Pentafluoro-λ6-sulfanyl)benzene
(Pentafluor-λ6-sulfanyl)benzol [German] [ACD/IUPAC Name]
2557-81-5 [RN]
FSFFFFR [WLN]
Pentafluorophenylsulfur
Sulfur, pentafluorophenyl- [ACD/Index Name]
(Pentafluorothio)benzene, (Pentafluorosulphanyl)benzene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 142.41
ACD/KOC (pH 5.5): 1210.89
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 142.41
ACD/KOC (pH 7.4): 1210.89
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.41
    Log Kow (Exper. database match) =  3.36
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  56.27
       log Kow used: 3.36 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  354.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.591E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (exp database)
  Log Kaw used:  0.304  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7784
   Biowin2 (Non-Linear Model)     :   0.8709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7700  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2327
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  192 Pa (1.44 mm Hg)
  Log Koa (Koawin est  ): 3.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-008 
       Octanol/air (Koa) model:  2.79E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.64E-007 
       Mackay model           :  1.25E-006 
       Octanol/air (Koa) model:  2.23E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4169 E-12 cm3/molecule-sec
      Half-Life =    25.658 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.07E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2147
      Log Koc:  3.332 

 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 = 1.887 (BCF = 77.13)
       log Kow used: 3.36 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0493 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.475  hours
    Half-Life from Model Lake :      135.9  hours   (5.663 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.21  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     5.46  percent
    Total to Air:               89.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       41.8            616          1000       
   Water     36.5            360          1000       
   Soil      20.6            720          1000       
   Sediment  1.22            3.24e+003    0          
     Persistence Time: 169 hr




                    

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