ChemSpider 2D Image | S-Methyl hexanethioate | C7H14OS

S-Methyl hexanethioate

  • Molecular FormulaC7H14OS
  • Average mass146.251 Da
  • Monoisotopic mass146.076538 Da
  • ChemSpider ID68041

More details:

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

1850439 [Beilstein]
219-410-8 [EINECS]
2432-77-1 [RN]
5VS1 [WLN]
Hexanethioate de S-méthyle [French] [ACD/IUPAC Name]
Hexanethioic acid, S-methyl ester [ACD/Index Name]
S-Methyl hexanethioate [ACD/IUPAC Name]
S-Methyl thiohexanoate
S-Methyl-hexanthioat [German] [ACD/IUPAC Name]
[2432-77-1] [RN]
More...

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

MC7G128ACI [DBID]
UNII:MC7G128ACI [DBID]
UNII-MC7G128ACI [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1104 (estimated with error: 89) NIST Spectra mainlib_25815, replib_99438

    • Retention Index (Normal Alkane):

      1074 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 30 C; End T: 210 C; CAS no: 2432771; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kumazawa, K.; Itobe, T.; Nishimura, O.; Hamaguchi, T., A new approach to estimate the in-mouth release characteristics of odorants in chewing gum, Food Science and Technology Research, 14(3), 2008, 269-276.) NIST Spectra nist ri
      1155 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 300 C; CAS no: 2432771; Active phase: SE-54; Carrier gas: He; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Weenen, H.; Koolhaas, W.E.; Apriyantono, A., Sulfur-containing volatiles of durian fruits (Durio zibethinus Murr.), J. Agric. Food Chem., 44, 1996, 3291-3293.) NIST Spectra nist ri
      1158 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 300 C; CAS no: 2432771; Active phase: SE-54; Carrier gas: He; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Weenen, H.; Koolhaas, W.E.; Apriyantono, A., Sulfur-containing volatiles of durian fruits (Durio zibethinus Murr.), J. Agric. Food Chem., 44, 1996, 3291-3293.) NIST Spectra nist ri
      1412 (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: 30 C; End T: 210 C; CAS no: 2432771; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kumazawa, K.; Itobe, T.; Nishimura, O.; Hamaguchi, T., A new approach to estimate the in-mouth release characteristics of odorants in chewing gum, Food Science and Technology Research, 14(3), 2008, 269-276.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 187.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 60.5±12.3 °C
Index of Refraction: 1.460
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 134.55
ACD/KOC (pH 5.5): 1162.69
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 134.55
ACD/KOC (pH 7.4): 1162.69
Polar Surface Area: 42 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 155.2±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.324  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1066
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1631.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.849E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -2.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7864
   Biowin2 (Non-Linear Model)     :   0.9413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1743  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9058  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4755
   Biowin6 (MITI Non-Linear Model):   0.5151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4632
 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):  39.6 Pa (0.297 mm Hg)
  Log Koa (Koawin est  ): 4.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E-008 
       Octanol/air (Koa) model:  4.8E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.74E-006 
       Mackay model           :  6.06E-006 
       Octanol/air (Koa) model:  3.84E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6288 E-12 cm3/molecule-sec
      Half-Life =     1.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.330 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.78
      Log Koc:  1.714 

 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 = 0.985 (BCF = 9.655)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.000194 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.884  hours
    Half-Life from Model Lake :      154.7  hours   (6.445 days)

 Removal In Wastewater Treatment:
    Total removal:              10.84  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.21  percent
    Total to Air:                8.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.58            26.7         1000       
   Water     28.4            360          1000       
   Soil      66.9            720          1000       
   Sediment  0.126           3.24e+003    0          
     Persistence Time: 320 hr

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