ChemSpider 2D Image | 4-Fluorobenzenethiol | C6H5FS

4-Fluorobenzenethiol

  • Molecular FormulaC6H5FS
  • Average mass128.167 Da
  • Monoisotopic mass128.009598 Da
  • ChemSpider ID61107

More details:

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

206-737-6 [EINECS]
371-42-6 [RN]
4-Fluorbenzolthiol [German] [ACD/IUPAC Name]
4-Fluorobenzene-1-thiol
4-Fluorobenzenethiol [ACD/IUPAC Name]
4-Fluorobenzènethiol [French] [ACD/IUPAC Name]
4-Fluorothiophenol
4-Mercaptofluorobenzene
Benzenethiol, 4-fluoro- [ACD/Index Name]
SHR DF [WLN]
More...

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

1446350 [Beilstein] [DBID]
MFCD00004846 [DBID]
47510_FLUKA [DBID]
F15315_ALDRICH [DBID]
NSC77081 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 162.3±13.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.2±3.0 kJ/mol
Flash Point: 54.4±0.0 °C
Index of Refraction: 1.561
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: 2.81
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.09
ACD/KOC (pH 5.5): 412.02
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 3.44
ACD/KOC (pH 7.4): 42.78
Polar Surface Area: 39 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 106.3±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  320.8
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  227.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-004  atm-m3/mole
   Group Method:   9.52E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.728E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -1.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1235
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6763  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3811
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  179 Pa (1.34 mm Hg)
  Log Koa (Koawin est  ): 4.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-008 
       Octanol/air (Koa) model:  7.64E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.06E-007 
       Mackay model           :  1.34E-006 
       Octanol/air (Koa) model:  6.11E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8205 E-12 cm3/molecule-sec
      Half-Life =     2.800 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.75E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 1.522 (BCF = 33.28)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.000952 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.852  hours
    Half-Life from Model Lake :      115.1  hours   (4.797 days)

 Removal In Wastewater Treatment:
    Total removal:              31.59  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.96  percent
    Total to Air:               27.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.91            67.2         1000       
   Water     18.7            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.335           8.1e+003     0          
     Persistence Time: 495 hr

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