ChemSpider 2D Image | 1-(Ethylthio)hexane | C8H18S

1-(Ethylthio)hexane

  • Molecular FormulaC8H18S
  • Average mass146.294 Da
  • Monoisotopic mass146.112915 Da
  • ChemSpider ID455762

More details:

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

1-(Ethylsulfanyl)hexan [German] [ACD/IUPAC Name]
1-(Ethylsulfanyl)hexane [ACD/IUPAC Name]
1-(Éthylsulfanyl)hexane [French] [ACD/IUPAC Name]
1-(Ethylthio)hexane
7309-44-6 [RN]
Ethyl hexyl sulfide
ETHYL N-HEXYL SULFIDE
Hexane, 1-(ethylthio)- [ACD/Index Name]
Sulfide, ethyl hexyl
3-Thianonane
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1067 (estimated with error: 46) NIST Spectra mainlib_46688
      1092 (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: 7309446; 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: 7309446; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G.; Misharina, T.A., Gas chromatographic characteristics of sulfur compounds. 2. Normal sulfides, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 10, 1976, 2266-2270.) NIST Spectra nist ri
      1291.2 (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: 7309446; 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
      1286.6 (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: 7309446; 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
      1311 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 7309446; Active phase: Polyethylene Glycol; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G.; Misharina, T.A., Gas chromatographic characteristics of sulfur compounds. 2. Normal sulfides, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 10, 1976, 2266-2270.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 188.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±3.0 kJ/mol
Flash Point: 68.3±11.7 °C
Index of Refraction: 1.452
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1048.11
ACD/KOC (pH 5.5): 5053.67
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1048.11
ACD/KOC (pH 7.4): 5053.67
Polar Surface Area: 25 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 174.6±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.841  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  39.35
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-003  atm-m3/mole
   Group Method:   8.29E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.114E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -0.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7863
   Biowin2 (Non-Linear Model)     :   0.9413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1742  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9057  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5742
   Biowin6 (MITI Non-Linear Model):   0.7147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5152
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7608
     BioHC Half-Life (days)     :   5.7651

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  102 Pa (0.764 mm Hg)
  Log Koa (Koawin est  ): 4.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-008 
       Octanol/air (Koa) model:  1.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-006 
       Mackay model           :  2.36E-006 
       Octanol/air (Koa) model:  8.28E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6685 E-12 cm3/molecule-sec
      Half-Life =     0.452 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.423 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.71E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  934.6
      Log Koc:  2.971 

 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 = 2.277 (BCF = 189.1)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.00829 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.32  hours
    Half-Life from Model Lake :      115.8  hours   (4.826 days)

 Removal In Wastewater Treatment:
    Total removal:              79.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    16.53  percent
    Total to Air:               63.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.58            10.8         1000       
   Water     20.1            360          1000       
   Soil      75.4            720          1000       
   Sediment  1.94            3.24e+003    0          
     Persistence Time: 310 hr

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