ChemSpider 2D Image | 2,6-Xylenethiol | C8H10S

2,6-Xylenethiol

  • Molecular FormulaC8H10S
  • Average mass138.230 Da
  • Monoisotopic mass138.050323 Da
  • ChemSpider ID55004

More details:

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

118-72-9 [RN]
2,6-Dimethyl-4-thiophenol
2,6-dimethylbenzene-1-thiol
2,6-Dimethylbenzenethiol [ACD/IUPAC Name]
2,6-Diméthylbenzènethiol [French] [ACD/IUPAC Name]
2,6-Dimethylbenzenthiol
2,6-Dimethylbenzolthiol [German] [ACD/IUPAC Name]
2,6-Dimethylphenylthiol
2,6-Dimethylthiophenol
2,6-Xylenethiol
More...

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

3666 [DBID]
3A223G78P4 [DBID]
MFCD00010021 [DBID]
306940_ALDRICH [DBID]
FEMA No. 3666 [DBID]
NSC 174502 [DBID]
UNII:3A223G78P4 [DBID]
UNII-3A223G78P4 [DBID]
W366609_ALDRICH [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      colourless to yellow liquid with strong odour Food and Agriculture Organization of the United Nations 2,6-Dimethylbenzenthiol

    • Safety:

      20/21/22-36/37/38 Alfa Aesar A13286
      23-26-36/37 Alfa Aesar A13286
      6.1 Alfa Aesar A13286
      Danger Alfa Aesar A13286
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A13286
      H331-H302-H312-H315-H319-H335 Alfa Aesar A13286
      P260-P280h-P305+P351+P338-P309-P310 Alfa Aesar A13286
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13286
  • Gas Chromatography

    • Retention Index (Kovats):

      1226 (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: 118729; 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: 118729; 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 mainlib_353023, replib_107964, nist ri

    • Retention Index (Linear):

      1213.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 118729; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 218.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 85.6±0.0 °C
Index of Refraction: 1.569
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.67
ACD/KOC (pH 5.5): 936.88
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 30.97
ACD/KOC (pH 7.4): 288.17
Polar Surface Area: 39 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 134.6±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.159  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  50.36
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-004  atm-m3/mole
   Group Method:   3.88E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.742E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -1.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7911
   Biowin2 (Non-Linear Model)     :   0.9003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4085
   Biowin6 (MITI Non-Linear Model):   0.3799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1938
 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):  19.6 Pa (0.147 mm Hg)
  Log Koa (Koawin est  ): 5.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-007 
       Octanol/air (Koa) model:  5.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.53E-006 
       Mackay model           :  1.22E-005 
       Octanol/air (Koa) model:  4.55E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2810 E-12 cm3/molecule-sec
      Half-Life =     0.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.89E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  732.5
      Log Koc:  2.865 

 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 = 2.211 (BCF = 162.4)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.000388 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.974  hours
    Half-Life from Model Lake :        131  hours   (5.459 days)

 Removal In Wastewater Treatment:
    Total removal:              31.71  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    19.58  percent
    Total to Air:               11.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.971           14.9         1000       
   Water     11              900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  1.55            8.1e+003     0          
     Persistence Time: 926 hr

Click to predict properties on the Chemicalize site


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