ChemSpider 2D Image | N-PROPYLMETHYLSULFIDE | C4H10S

N-PROPYLMETHYLSULFIDE

  • Molecular FormulaC4H10S
  • Average mass90.187 Da
  • Monoisotopic mass90.050323 Da
  • ChemSpider ID18607

More details:






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

1-(Methylsulfanyl)propan [German] [ACD/IUPAC Name]
1-(Methylsulfanyl)propane [ACD/IUPAC Name]
1-(Méthylsulfanyl)propane [French] [ACD/IUPAC Name]
1-methyl-propyl sulfide
223-403-5 [EINECS]
3877-15-4 [RN]
methyl propyl sulphide
N-PROPYLMETHYLSULFIDE
Propane, 1-(methylthio)- [ACD/Index Name]
Sulfide, methyl propyl
More...

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

NXA8RQ27B3 [DBID]
UNII:NXA8RQ27B3 [DBID]
UNII-NXA8RQ27B3 [DBID]
W526118_ALDRICH [DBID]
ZINC02038334 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11 Alfa Aesar L09346
      16-29-33 Alfa Aesar L09346
      3 Alfa Aesar L09346
      Danger Alfa Aesar L09346
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar L09346
      FLAMMABLE Alfa Aesar L09346
      H225 Alfa Aesar L09346
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar L09346
  • Gas Chromatography
    • Retention Index (Kovats):

      670 (estimated with error: 46) NIST Spectra mainlib_19571, replib_730, replib_19570, replib_19572
      715 (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: 3877154; 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: 3877154; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G., Effect of heteroatom in aliphatic sulfur- and oxygen-containing compounds on the values of the retention indices in gas chromatography, Izv. Akad. Nauk SSSR Ser. Khim., 7, 1974, 1519-1521, In original 1599-1601., 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: 3877154; 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
      706 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 60 C; CAS no: 3877154; Active phase: Apiezon M; Substrate: Chromosorb WAW; Data type: Kovats RI; Authors: Mikhailova, T.V.; Gren, A.I.; Vysotskaja, L.E.; Misharina, T.A.; Vitt, S.V.; Golovnya, R.V., Identification of sulphur-organic compounds obtained by thermal treatment of the meat broths in the presence of alkyl-mercaptopropanol, Nahrung, 29(7), 1985, 671-680.) NIST Spectra nist ri
      718 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 110 C; CAS no: 3877154; Active phase: Apiezon L; Data type: Kovats RI; Authors: Martinu, V.; Janak, J., Gas-liquid chromatographic retention data of some aliphatic and alicyclic sulphides, J. Chromatogr., 52, 1970, 69-75.) NIST Spectra nist ri
      723 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 3877154; Active phase: Apiezon L; Data type: Kovats RI; Authors: Martinu, V.; Janak, J., Gas-liquid chromatographic retention data of some aliphatic and alicyclic sulphides, J. Chromatogr., 52, 1970, 69-75.) NIST Spectra nist ri
      727 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 3877154; Active phase: Apiezon L; Data type: Kovats RI; Authors: Martinu, V.; Janak, J., Gas-liquid chromatographic retention data of some aliphatic and alicyclic sulphides, J. Chromatogr., 52, 1970, 69-75.) NIST Spectra nist ri
      951 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 3877154; 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):

      705 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3877154; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., The Principle of Structural Analogy in the Calculation of Gas Chromatographic Retention Indices using Physico-Chemical Constants of Organic Compounds, Zh. Anal. Khim. (Rus.), 53(1), 1998, 43-49, In original 43-49.) NIST Spectra nist ri
      712.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 ft; Column type: Packed; CAS no: 3877154; 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
      707 (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: 3877154; 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
      715 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 5 min; CAS no: 3877154; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Meynier, A.; Novelli, E.; Chissolinim, R.; Zanardi, E.; Gandemer, G., Volatile compounds of commercial Milano salami, Meat Sci., 51, 1999, 175-183.) NIST Spectra nist ri
      701 (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: 3877154; 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.) NIST Spectra nist ri
      702 (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: 3877154; 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.) NIST Spectra nist ri
      717 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.50 mm; Column length: 100 m; Column type: Capillary; CAS no: 3877154; Active phase: SE-52; Data type: Normal alkane RI; Authors: van Langenhove, H.; Schamp, N., Identification of Volatiles in the Head Space of Acid-Treated Phosphate Rock by Gas Chromatography-Mass Spectromety, J. Chromatogr., 351, 1986, 65-75.) NIST Spectra nist ri
    • Retention Index (Linear):

      712 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 14 min; Start time: 1 min; CAS no: 3877154; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Baloga, D.W.; Reineccius, G.A.; Miller, J.W., Characterization of ham flavor using an atomic emission detector, J. Agric. Food Chem., 38, 1990, 2021-2026.) 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: 94.1±3.0 °C at 760 mmHg
Vapour Pressure: 54.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.1±0.0 kJ/mol
Flash Point: 0.0±10.3 °C
Index of Refraction: 1.440
Molar Refractivity: 28.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.53
ACD/KOC (pH 5.5): 323.59
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.53
ACD/KOC (pH 7.4): 323.59
Polar Surface Area: 25 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 108.5±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  92.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -81.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  45.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -113 deg C
    BP  (exp database):  95.6 deg C
    VP  (exp database):  5.08E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2957
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2446.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-003  atm-m3/mole
   Group Method:   2.81E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.814E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -1.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7046
   Biowin2 (Non-Linear Model)     :   0.8492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9999  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5435
   Biowin6 (MITI Non-Linear Model):   0.6942
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4952
     BioHC Half-Life (days)     :   3.1275

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.77E+003 Pa (50.8 mm Hg)
  Log Koa (Koawin est  ): 3.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.43E-010 
       Octanol/air (Koa) model:  3.46E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.6E-008 
       Mackay model           :  3.54E-008 
       Octanol/air (Koa) model:  2.77E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0377 E-12 cm3/molecule-sec
      Half-Life =     0.820 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.57E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 0.764 (BCF = 5.808)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.00281 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.167  hours
    Half-Life from Model Lake :      92.36  hours   (3.848 days)

 Removal In Wastewater Treatment:
    Total removal:              53.57  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.21  percent
    Total to Air:               52.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.5            19.7         1000       
   Water     58.5            360          1000       
   Soil      25.8            720          1000       
   Sediment  0.186           3.24e+003    0          
     Persistence Time: 111 hr




                    

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