ChemSpider 2D Image | 2-Hexanethiol | C6H14S

2-Hexanethiol

  • Molecular FormulaC6H14S
  • Average mass118.240 Da
  • Monoisotopic mass118.081619 Da
  • ChemSpider ID452976

More details:






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

1-Methylpentyl hydrosulfide
2-Hexanethiol [ACD/Index Name] [ACD/IUPAC Name]
2-Hexanethiol [French] [ACD/Index Name] [ACD/IUPAC Name]
2-Hexanthiol [German] [ACD/IUPAC Name]
Hexane-2-thiol
1679-06-7 [RN]
2-Hexylthiol
MFCD22054940
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      857 (estimated with error: 46) NIST Spectra mainlib_2063
      883 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1679067; Active phase: Apiezon M; Data type: Kovats RI; Authors: Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 65, 2007, 719-724.) NIST Spectra nist ri
      1095 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1679067; Active phase: PEG-20M; Data type: Kovats RI; Authors: Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 65, 2007, 719-724.) NIST Spectra nist ri
      1066.3 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 93 C; CAS no: 1679067; Active phase: PEG-20M; Data type: Kovats RI; Authors: Morishita, F.; Murakita, H.; Kojima, T., Prediction of retention indices of thiols and sulfides under different conditions of capillary gas chromatography, Bunseki Kagaku, 34, 1985, 800-802.) NIST Spectra nist ri
      1062.1 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 1679067; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Morishita, F.; Murakita, H.; Takemura, Y.; Kojima, T., Prediction of molecular structures of thiols and sulphides by retention indices, J. Chromatogr., 239, 1982, 483-492.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      850 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 1679067; Active phase: DC-200; Carrier gas: Argon; Data type: Normal alkane RI; Authors: Leppin, E.; Gollnick, K.; Schomburg, G., Gas chromatographic identification of isomeric mercaptans, Chromatographia, 2, 1969, 535-540.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 140.9±8.0 °C at 760 mmHg
Vapour Pressure: 7.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.3±3.0 kJ/mol
Flash Point: 29.5±18.6 °C
Index of Refraction: 1.444
Molar Refractivity: 37.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 90.06
ACD/KOC (pH 5.5): 872.28
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 90.03
ACD/KOC (pH 7.4): 872.03
Polar Surface Area: 39 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 25.8±3.0 dyne/cm
Molar Volume: 142.0±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -147 deg C
    BP  (exp database):  142 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  204.6
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.410E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -0.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7997
   Biowin2 (Non-Linear Model)     :   0.9598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2362  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9462  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4588
   Biowin6 (MITI Non-Linear Model):   0.5841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2713
 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):  711 Pa (5.33 mm Hg)
  Log Koa (Koawin est  ): 3.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E-009 
       Octanol/air (Koa) model:  8.04E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-007 
       Mackay model           :  3.38E-007 
       Octanol/air (Koa) model:  6.43E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.4218 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.45E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  230.3
      Log Koc:  2.362 

 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 = 1.732 (BCF = 53.93)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.0108 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.169  hours
    Half-Life from Model Lake :      103.9  hours   (4.33 days)

 Removal In Wastewater Treatment:
    Total removal:              81.44  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     4.20  percent
    Total to Air:               77.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.04            4.63         1000       
   Water     41.1            360          1000       
   Soil      55              720          1000       
   Sediment  0.93            3.24e+003    0          
     Persistence Time: 152 hr




                    

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