ChemSpider 2D Image | MFCD00009467 | C8H18S2

MFCD00009467

  • Molecular FormulaC8H18S2
  • Average mass178.359 Da
  • Monoisotopic mass178.084991 Da
  • ChemSpider ID11880

More details:






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

1-(Butyldisulfanyl)butan [German] [ACD/IUPAC Name]
1-(Butyldisulfanyl)butane [ACD/IUPAC Name]
1-(Butyldisulfanyl)butane [French] [ACD/IUPAC Name]
211-091-3 [EINECS]
5,6-Dithiadecane
629-45-8 [RN]
Butyl disulfide
Butyl disulfide (8CI)
Dibutyl disulfide
Di-n-butyl disulfide
More...

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

1735184 [DBID]
Z77EF35C0Q [DBID]
149225_ALDRICH [DBID]
43550_FLUKA [DBID]
AI3-32578 [DBID]
AI3-37201 [DBID]
B93989_ALDRICH [DBID]
C08373 [DBID]
FEMA No. 3228 [DBID]
LS-98348 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1318 (estimated with error: 46) NIST Spectra mainlib_233772, replib_22171, replib_249429, replib_118604, replib_159096
      1293 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 110 C; CAS no: 629458; Active phase: SE-30; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Mockel, H.J.; Zolg, M., Retentionsindices n-aliphatischer Schwefelverbindungen, Z. Anal. Chem., 285, 1977, 45-46.) NIST Spectra nist ri
      1300 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 629458; Active phase: E-301; Data type: Kovats RI; Authors: Kudryavtseva, N.A.; Fatalieva, A.A.; Lulova, N.I.; Vinogradova, I.E., Methods of assessing fuel and oil quality. Use of gas chromatography to identify components of decomposition products from "Sul'fol" antiscuff additive, Chem. Technol. Fuels Oils (Engl. Transl.), 8(10), 1972, 786-790, In original 47-51.) NIST Spectra nist ri
      1288 (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: 629458; 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
      1289 (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: 629458; 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
      1298.2 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 629458; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      1307.2 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 629458; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      1301 (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: 629458; 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.) NIST Spectra nist ri
      1568 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 110 C; CAS no: 629458; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Mockel, H.J.; Zolg, M., Retentionsindices n-aliphatischer Schwefelverbindungen, Z. Anal. Chem., 285, 1977, 45-46.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1295 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 629458; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1580 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 629458; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) 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: 226.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 93.3±0.0 °C
Index of Refraction: 1.496
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1258.23
ACD/KOC (pH 5.5): 5759.79
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1258.23
ACD/KOC (pH 7.4): 5759.79
Polar Surface Area: 51 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 188.5±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0504  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  117 @ 20 mm Hg deg C
    VP  (exp database):  6.32E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.292
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.756E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -0.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8795
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4017  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1286  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4789
   Biowin6 (MITI Non-Linear Model):   0.4982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1974
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8272
     BioHC Half-Life (days)     :   6.7175

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.43 Pa (0.0632 mm Hg)
  Log Koa (Koawin est  ): 5.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56E-007 
       Octanol/air (Koa) model:  5.97E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-005 
       Mackay model           :  2.85E-005 
       Octanol/air (Koa) model:  4.78E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.3799 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1724
      Log Koc:  3.236 

 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 = 3.011 (BCF = 1026)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.00664 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.481  hours
    Half-Life from Model Lake :      128.1  hours   (5.339 days)

 Removal In Wastewater Treatment:
    Total removal:              86.15  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    56.38  percent
    Total to Air:               29.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.249           1.03         1000       
   Water     18.2            208          1000       
   Soil      72.8            416          1000       
   Sediment  8.77            1.87e+003    0          
     Persistence Time: 268 hr




                    

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