ChemSpider 2D Image | Pentafluorothiophenol | C6HF5S

Pentafluorothiophenol

  • Molecular FormulaC6HF5S
  • Average mass200.129 Da
  • Monoisotopic mass199.971909 Da
  • ChemSpider ID12500

More details:






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

2,3,4,5,6-Pentafluorobenzenethiol
2,3,4,5,6-Pentafluorothiophenol
212-236-3 [EINECS]
771-62-0 [RN]
Benzenethiol, 2,3,4,5,6-pentafluoro- [ACD/Index Name]
Pentafluorbenzolthiol [German] [ACD/IUPAC Name]
Pentafluorobenzenethiol [ACD/IUPAC Name]
Pentafluorobenzènethiol [French] [ACD/IUPAC Name]
Pentafluorothiophenol [Wiki]
SHR BF CF DF EF FF [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS125898 [DBID]
AIDS-125898 [DBID]
BRN 1876292 [DBID]
MFCD00004828 [DBID]
NCIOpen2_001523 [DBID]
NSC 88286 [DBID]
NSC88286 [DBID]
P5654_ALDRICH [DBID]
ZINC02022402 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 143.2±35.0 °C at 760 mmHg
Vapour Pressure: 6.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.5±3.0 kJ/mol
Flash Point: 51.7±0.0 °C
Index of Refraction: 1.471
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 2.04
ACD/KOC (pH 5.5): 17.28
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.07
Polar Surface Area: 39 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 123.1±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -24 deg C
    BP  (exp database):  143 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  30.99
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  201.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-003  atm-m3/mole
   Group Method:   6.00E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.707E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -1.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.3977
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7222  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2037
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  677 Pa (5.08 mm Hg)
  Log Koa (Koawin est  ): 5.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.43E-009 
       Octanol/air (Koa) model:  2.6E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.6E-007 
       Mackay model           :  3.54E-007 
       Octanol/air (Koa) model:  2.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6830 E-12 cm3/molecule-sec
      Half-Life =    15.661 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.57E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3380
      Log Koc:  3.529 

 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 = 2.139 (BCF = 137.8)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.06 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.457  hours
    Half-Life from Model Lake :      134.5  hours   (5.605 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.19  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:    10.29  percent
    Total to Air:               85.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       30.1            376          1000       
   Water     36.7            4.32e+003    1000       
   Soil      26.4            8.64e+003    1000       
   Sediment  6.78            3.89e+004    0          
     Persistence Time: 249 hr




                    

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