ChemSpider 2D Image | Diamyl sulfide | C10H22S

Diamyl sulfide

  • Molecular FormulaC10H22S
  • Average mass174.347 Da
  • Monoisotopic mass174.144226 Da
  • ChemSpider ID12810

More details:






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

1-(Pentylsulfanyl)pentan [German] [ACD/IUPAC Name]
1-(Pentylsulfanyl)pentane [ACD/IUPAC Name]
1-(Pentylsulfanyl)pentane [French] [ACD/IUPAC Name]
212-820-8 [EINECS]
872-10-6 [RN]
Diamyl sulfide
di-n-pentyl sulfide
Dipentyl sulfide
DIPENTYLSULFIDE
Pentane, 1,1'-thiobis- [ACD/Index Name]
More...

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

61XJN3644R [DBID]
AI3-01368 [DBID]
UNII:61XJN3644R [DBID]
ZINC02040263 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      23-26-37-60 Alfa Aesar L04649
      26-37 Alfa Aesar L04649
      36/38 Alfa Aesar L04649
      H315-H319 Alfa Aesar L04649
      IRRITANT Alfa Aesar L04649
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar L04649
      Warning Alfa Aesar L04649
      WARNING: Irritates skin and eyes Alfa Aesar L04649
  • Gas Chromatography
    • Retention Index (Kovats):

      1266 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 80 C; CAS no: 872106; Active phase: SE-30; Carrier gas: N2; Substrate: Chromaton N-AWHMDS; Data type: Kovats RI; Authors: Zotov, L.N.; Golovkin, G.V.; Golovnya, R.V., GC Behaviour of Symmetrical n-Dialkyl Sulphides under Isothermal and Temperature Programming Conditions, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 6-10.) NIST Spectra mainlib_232413, replib_6962, nist ri
      1303 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 190 C; CAS no: 872106; Active phase: SE-30; Carrier gas: N2; Substrate: Chromaton N-AW-DMCS; Data type: Kovats RI; Authors: Golovkin, G.V.; Smol'chenko, A.I.; Zotov, L.N.; Sazonov, S.E., Systems of gas-chromatographic retention indices for identifying pesticides by means of selective detectors, Zh. Anal. Khim., 35(5), 1980, 651-655, In original 964-968.) NIST Spectra nist ri
      1276 (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: 872106; 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: 872106; 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., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 130 C; CAS no: 872106; Active phase: SE-30; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen'ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401.) NIST Spectra nist ri
      1277 (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: 872106; 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: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 120 C; CAS no: 872106; Active phase: DC-200; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen'ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401.) NIST Spectra nist ri
      1461.7 (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: 872106; 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
      1456.3 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 872106; 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
      1483 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 872106; 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 (Linear):

      1268 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 3.9 K/min; Start T: 80 C; End T: 250 C; CAS no: 872106; Active phase: SE-30; Carrier gas: N2; Substrate: Chromaton N-AWHMDS; Data type: Linear RI; Authors: Zotov, L.N.; Golovkin, G.V.; Golovnya, R.V., GC Behaviour of Symmetrical n-Dialkyl Sulphides under Isothermal and Temperature Programming Conditions, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 6-10.) 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: 228.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 97.3±11.7 °C
Index of Refraction: 1.456
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3143.30
ACD/KOC (pH 5.5): 11092.35
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3143.30
ACD/KOC (pH 7.4): 11092.35
Polar Surface Area: 25 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 207.6±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.116  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -51.3 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.247
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-003  atm-m3/mole
   Group Method:   1.65E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.266E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -0.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8814
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4106  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1343  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5896
   Biowin6 (MITI Non-Linear Model):   0.7246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2494
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8936
     BioHC Half-Life (days)     :   7.8272

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  14.4 Pa (0.108 mm Hg)
  Log Koa (Koawin est  ): 5.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-007 
       Octanol/air (Koa) model:  5.61E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-006 
       Mackay model           :  1.67E-005 
       Octanol/air (Koa) model:  4.49E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9060 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.21E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3179
      Log Koc:  3.502 

 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 = 2.033 (BCF = 107.9)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.0165 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.394  hours
    Half-Life from Model Lake :      125.9  hours   (5.247 days)

 Removal In Wastewater Treatment:
    Total removal:              92.23  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    51.91  percent
    Total to Air:               40.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.04            9.2          1000       
   Water     18.1            208          1000       
   Soil      70.6            416          1000       
   Sediment  9.29            1.87e+003    0          
     Persistence Time: 268 hr




                    

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