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ChemSpider 2D Image | XT8925000 | C7H8S

XT8925000

  • Molecular FormulaC7H8S
  • Average mass124.203 Da
  • Monoisotopic mass124.034668 Da
  • ChemSpider ID21111822

More details:






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

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4-Methylbenzolthiol [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6L2WW9XYZO [DBID]
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AIDS018265 [DBID]
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BRN 1851959 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/21/22-36/37/38 Alfa Aesar B24970
      6.1 Alfa Aesar B24970
      9-26-36/37-60 Alfa Aesar B24970
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B24970
      H302-H312-H332-H315-H319-H335 Alfa Aesar B24970
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24970
      Toxic/Harmful/Irritant/Stench/Air Sensitive/Store under Argon/Keep Cold SynQuest 5761-1-X1, 64575
      Warning Alfa Aesar B24970
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B24970
  • Gas Chromatography
    • Retention Index (Kovats):

      1113 (estimated with error: 46) NIST Spectra mainlib_236212, replib_164290
      1048 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.01 in; Column length: 100 m; Column type: Capillary; Start T: 120 C; CAS no: 106456; Active phase: Apiezon L; Carrier gas: N2; Data type: Kovats RI; Authors: Agrawal, B.B.; Tesarik, K.; Janak, J., Gas chromatographic characterization of sulphur compounds in the 93-162 gasoline cut from Romashkino crude oil using Kovats retention indices, J. Chromatogr., 65, 1972, 207-215., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 106456; Active phase: Apiezon L; Data type: Kovats RI; Authors: Agr, X.X.; Tesaric, K.; Janak, J., Will be entered later, J. Chromatogr., 95, 1973, 207-215.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1047 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 106456; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1048 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 106456; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) 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: 195.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.4±3.0 kJ/mol
Flash Point: 68.3±0.0 °C
Index of Refraction: 1.578
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.04
ACD/KOC (pH 5.5): 597.10
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 11.66
ACD/KOC (pH 7.4): 128.88
Polar Surface Area: 39 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 118.3±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.29  (Modified Grain method)
    MP  (exp database):  43 deg C
    BP  (exp database):  195 deg C
    VP  (exp database):  6.45E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.972 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  167.9
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-004  atm-m3/mole
   Group Method:   3.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.823E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -1.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7431
   Biowin2 (Non-Linear Model)     :   0.8608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8499  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4170
   Biowin6 (MITI Non-Linear Model):   0.4324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  130 Pa (0.972 mm Hg)
  Log Koa (Koawin est  ): 4.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-008 
       Octanol/air (Koa) model:  1.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.36E-007 
       Mackay model           :  1.85E-006 
       Octanol/air (Koa) model:  1.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0112 E-12 cm3/molecule-sec
      Half-Life =     0.763 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.34E-006 (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 = 1.789 (BCF = 61.55)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.000362 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.94  hours
    Half-Life from Model Lake :      125.5  hours   (5.23 days)

 Removal In Wastewater Treatment:
    Total removal:              20.79  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     7.47  percent
    Total to Air:               13.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.47            18.3         1000       
   Water     19.2            360          1000       
   Soil      77.9            720          1000       
   Sediment  0.496           3.24e+003    0          
     Persistence Time: 401 hr




                    

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