ChemSpider 2D Image | Thioanisole | C7H8S

Thioanisole

  • Molecular FormulaC7H8S
  • Average mass124.203 Da
  • Monoisotopic mass124.034668 Da
  • ChemSpider ID7239

More details:






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

(Methylsulfanyl)benzene [ACD/IUPAC Name]
(Méthylsulfanyl)benzène [French] [ACD/IUPAC Name]
(Methylsulfanyl)benzol [German] [ACD/IUPAC Name]
(Methylthio)benzene
100-68-5 [RN]
202-878-2 [EINECS]
BB4K737YF4
Benzene, (methylthio)- [ACD/Index Name]
Methyl phenyl sulfide
methyl phenyl sulphide
More...

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

88470_FLUKA [DBID]
AI3-26832 [DBID]
e2 [DBID]
NSC 57916 [DBID]
NSC57916 [DBID]
T28002_ALDRICH [DBID]
W387304_ALDRICH [DBID]
ZINC01688763 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless or slightly yellow liquid with unpleasant odour Food and Agriculture Organization of the United Nations Methyl phenyl sulfide
      liquid with an extremely unpleasant odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strongoxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 891 mg kg-1, IVN-MUS LD50 56 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/37/38 Alfa Aesar A14846
      26-36/37 Alfa Aesar A14846
      3 Alfa Aesar A14846
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A14846
      DANGER: FLAMMABLE, POISON, severe irritant Alfa Aesar A14846
      Flammable/Harmful/Irritant/Stench SynQuest 5666-1-02, 77864
      Good ventilation, gloves, safety glasses. Do not workwith this material in the open lab! Oxford University Chemical Safety Data (No longer updated) More details
      H226-H302-H315-H319-H335 Alfa Aesar A14846
      P261-P280f-P405-P403+P233-P403+P235 Alfa Aesar A14846
      Warning Alfa Aesar A14846
    • Chemical Class:

      An aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group. ChEBI CHEBI:134281
  • Gas Chromatography
    • Retention Index (Kovats):

      1044 (estimated with error: 46) NIST Spectra mainlib_227860, replib_154370, replib_2385
      1061 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 100 C; CAS no: 100685; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Kovats RI; Authors: West, S.D.; Hall, R.C., Substituent contributions to the Kovats retention indices of benzene derivatives, J. Chromatogr. Sci., 13, 1975, 5-11.) NIST Spectra nist ri
      1106 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 100685; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 100685; Active phase: Apiezon M; Substrate: Chromosorb W, AW/DMS; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G.; Aerov, A.F., Gas chromatographic characterization of sulfur-containing compounds. 5. Thiophene, furan, and benzene derivatives, Izv. Akad. Nauk SSSR Ser. Khim., 11, 1978, 2271-2274, In original 2543-2547.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1071.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 100685; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
    • Retention Index (Linear):

      1574 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 100685; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 193.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.2±3.0 kJ/mol
Flash Point: 57.2±0.0 °C
Index of Refraction: 1.569
Molar Refractivity: 39.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.06
ACD/KOC (pH 5.5): 794.66
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.06
ACD/KOC (pH 7.4): 794.66
Polar Surface Area: 25 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 36.8±5.0 dyne/cm
Molar Volume: 120.2±5.0 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) =  2.59
    Log Kow (Exper. database match) =  2.74
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.511  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  193 deg C
    VP  (exp database):  4.85E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  442.6
       log Kow used: 2.74 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  506 mg/L (25 deg C)
        Exper. Ref:  SUZUKI,T ET AL (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  239.26 mg/L
    Wat Sol (Exper. database match) =  506.00
       Exper. Ref:  SUZUKI,T ET AL (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-004  atm-m3/mole
   Group Method:   2.56E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.887E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (exp database)
  Log Kaw used:  -2.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8165
   Biowin2 (Non-Linear Model)     :   0.9545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9467  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3841
   Biowin6 (MITI Non-Linear Model):   0.3918
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4975
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5852
     BioHC Half-Life (days)     :   3.8481

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  64.7 Pa (0.485 mm Hg)
  Log Koa (Koawin est  ): 4.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E-008 
       Octanol/air (Koa) model:  2.1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-006 
       Mackay model           :  3.71E-006 
       Octanol/air (Koa) model:  1.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6315 E-12 cm3/molecule-sec
      Half-Life =     0.785 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.416 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.69E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.410 (BCF = 25.69)
       log Kow used: 2.74 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000256 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.686  hours
    Half-Life from Model Lake :      133.7  hours   (5.569 days)

 Removal In Wastewater Treatment:
    Total removal:              14.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.63  percent
    Total to Air:               10.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.81            18.8         1000       
   Water     22.2            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.232           3.24e+003    0          
     Persistence Time: 373 hr




                    

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