ChemSpider 2D Image | [4-(Methylsulfonyl)phenyl]methanethiol | C8H10O2S2

[4-(Methylsulfonyl)phenyl]methanethiol

  • Molecular FormulaC8H10O2S2
  • Average mass202.294 Da
  • Monoisotopic mass202.012222 Da
  • ChemSpider ID11370754

More details:

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

[4-(Methylsulfonyl)phenyl]methanethiol [ACD/IUPAC Name]
[4-(Méthylsulfonyl)phényl]méthanethiol [French] [ACD/IUPAC Name]
[4-(Methylsulfonyl)phenyl]methanthiol [German] [ACD/IUPAC Name]
Benzenemethanethiol, 4-(methylsulfonyl)- [ACD/Index Name]
(4-methanesulfonylphenyl)methanethiol
[4-(Methanesulfonyl)phenyl]methanethiol
53606-06-7 [RN]
93629-02-8 [RN]
MFCD26601404

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

Density: 1.3±0.1 g/cm3
Boiling Point: 382.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 185.2±25.7 °C
Index of Refraction: 1.566
Molar Refractivity: 52.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.80
ACD/KOC (pH 5.5): 122.52
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.59
ACD/KOC (pH 7.4): 118.05
Polar Surface Area: 81 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 161.6±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000361 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5363
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2074.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.554E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -5.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6512
   Biowin2 (Non-Linear Model)     :   0.5340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7521  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0879
   Biowin6 (MITI Non-Linear Model):   0.0503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3675
 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):  0.0481 Pa (0.000361 mm Hg)
  Log Koa (Koawin est  ): 6.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E-005 
       Octanol/air (Koa) model:  1.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00225 
       Mackay model           :  0.00496 
       Octanol/air (Koa) model:  0.00011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8819 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0036 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  374.2
      Log Koc:  2.573 

 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 = 0.111 (BCF = 1.292)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.707E+004  hours   (711.1 days)
    Half-Life from Model Lake : 1.863E+005  hours   (7762 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.456           6.13         1000       
   Water     39.5            360          1000       
   Soil      60              720          1000       
   Sediment  0.0799          3.24e+003    0          
     Persistence Time: 436 hr

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