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]
3873
BB4K737YF4
Benzene, (methylthio)- [ACD/Index Name]
DA6200000
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]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • 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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