ChemSpider 2D Image | MFCD00027274 | C6H14S

MFCD00027274

  • Molecular FormulaC6H14S
  • Average mass118.240 Da
  • Monoisotopic mass118.081619 Da
  • ChemSpider ID14860

More details:

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

1-(Methylsulfanyl)pentan [German] [ACD/IUPAC Name]
1-(Methylsulfanyl)pentane [ACD/IUPAC Name]
1-(Méthylsulfanyl)pentane [French] [ACD/IUPAC Name]
1741-83-9 [RN]
2-Thiaheptane
Amyl Methyl Sulfide
Methyl n-pentyl sulfide
METHYL PENTYL SULFIDE
MFCD00027274
n-Amyl methyl sulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC164935 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      868 (estimated with error: 46) NIST Spectra mainlib_231377, replib_2078
      916 (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: 1741839; 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: 1741839; 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
      1132.3 (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: 1741839; 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
      1128.1 (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: 1741839; 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
      1151 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 1741839; 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

    • Retention Index (Normal Alkane):

      902 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.75 mm; Column length: 150 m; Column type: Capillary; CAS no: 1741839; Active phase: methyl silicone oil with 5% Igepal; Data type: Normal alkane RI; Authors: Schultz, T.H.; Flath, R.A.; Stern, D.J.; Mon, T.R.; Teranishi, R.; McKenna Kruse, S.; Butlder, B.; Howard, W.E., Coyote estrous urine volatiles, J. Chem. Ecol., 14(2), 1988, 701-712., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 40 min; CAS no: 1741839; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Valette, L.; Fernandez, X.; Poulain, S.; Loiseau, A.-M.; Lizzani-Cuvelier, L.; Levieil, R.; Restier, L., Volatile constituents from Romanesco cauliflower, Food Chem., 80, 2003, 353-358.) NIST Spectra nist ri
      900 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1741839; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Dependence of Gas Chromatographic Retention Indices on Dynamics Molecular Characteristics, Zh. Fiz. Khim., 73(5), 1999, 905-910, In original 905-910.) NIST Spectra nist ri
      911.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 ft; Column type: Packed; CAS no: 1741839; Active phase: SE-30; Substrate: Chromosorb P; Data type: Normal alkane RI; Authors: Holloway, C.J.; Tegtmeier, F.; Brunner, G.; Trautschold, I., Gas Chromatographic Method for the Quantitative Assay of Alkane Thiol S-Methyltransferase, J. Chromatogr., 202, 1980, 423-429.) NIST Spectra nist ri
      918 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 1741839; Active phase: SPB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Begnaud, F.; Peres, C.; Berdague, J.-L., Characterization of volatile effluents of livestock buildings by solid-phase microextraction, Int. J. Environ. Anal. Chem., 83(10), 2003, 837-849.) NIST Spectra nist ri

    • Retention Index (Linear):

      902 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; CAS no: 1741839; Active phase: HP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Solina, M.; Baumgartner, P.; Johnson, R.L.; Whitfield, F.B., Volatile aroma components of soy protein isolate and acid-hydrolysed vegetable protein, Food Chem., 90, 2005, 861-873.) NIST Spectra nist ri
      1140 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 1741839; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Larsen, L.M.; Poll, L., Formation of aroma compounds and lipoxygenase (EC 1.13.11.12) activity in unblanced leek (Allium ampeloprasum Var. Bulga) slices during long-term frozen storage, J. Agric. Food Chem., 51, 2003, 1970-1976.) 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: 145.0±0.0 °C at 760 mmHg
Vapour Pressure: 6.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.4±0.0 kJ/mol
Flash Point: 39.7±10.3 °C
Index of Refraction: 1.447
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 284.50
ACD/KOC (pH 5.5): 1987.19
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 284.50
ACD/KOC (pH 7.4): 1987.19
Polar Surface Area: 25 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 141.5±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -94 deg C
    BP  (exp database):  145.1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  351.1
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  270.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-003  atm-m3/mole
   Group Method:   5.60E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.229E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -1.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.881
      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)    :   0.5589
   Biowin6 (MITI Non-Linear Model):   0.7046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4632
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6280
     BioHC Half-Life (days)     :   4.2462

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  615 Pa (4.61 mm Hg)
  Log Koa (Koawin est  ): 3.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88E-009 
       Octanol/air (Koa) model:  1.87E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.76E-007 
       Mackay model           :  3.9E-007 
       Octanol/air (Koa) model:  1.49E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8638 E-12 cm3/molecule-sec
      Half-Life =     0.674 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.091 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.83E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 1.520 (BCF = 33.14)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.0056 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.223  hours
    Half-Life from Model Lake :      104.5  hours   (4.355 days)

 Removal In Wastewater Treatment:
    Total removal:              69.54  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     2.84  percent
    Total to Air:               66.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.52            16.2         1000       
   Water     38.8            360          1000       
   Soil      52.2            720          1000       
   Sediment  0.52            3.24e+003    0          
     Persistence Time: 163 hr

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