ChemSpider 2D Image | sec-Butyl disulfide | C8H18S2

sec-Butyl disulfide

  • Molecular FormulaC8H18S2
  • Average mass178.359 Da
  • Monoisotopic mass178.084991 Da
  • ChemSpider ID85117

More details:

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

227-702-1 [EINECS]
2Y1&SSY2&1 [WLN]
5943-30-6 [RN]
Bis(1-methylpropyl) disulfide
Di-sec-butyl disulfide [ACD/IUPAC Name]
Disulfide, bis(1-methylpropyl) [ACD/Index Name]
sec-Butyl disulfide [ACD/IUPAC Name]
1-Methylpropyl disulfide
2-(sec-Butyldisulfanyl)butan [German] [ACD/IUPAC Name]
2-(sec-Butyldisulfanyl)butane [ACD/IUPAC Name]
More...

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

P593TCY71H [DBID]
UNII:P593TCY71H [DBID]
B94004_ALDRICH [DBID]
CCRIS 5539 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1190 (estimated with error: 46) NIST Spectra mainlib_341308, replib_75532, replib_234816
      1212 (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: 5943306; 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

    • Retention Index (Normal Alkane):

      1220 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 5943306; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Khajeh, M.; Yamini, Y.; Bahramifar, N.; Sefidkon, F.; Reza Pirmoradei, M., Comparison of essential oils compositions of Ferula assa-foetida obtained by supercritical carbon dioxide extraction and hydrodistillation methods, Food Chem., 91, 2005, 639-644.) 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: 220.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 67.2±20.2 °C
Index of Refraction: 1.493
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1045.00
ACD/KOC (pH 5.5): 5042.93
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1045.00
ACD/KOC (pH 7.4): 5042.93
Polar Surface Area: 51 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 189.3±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.161  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.731
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1447 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]:  6.593E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -0.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6626
   Biowin2 (Non-Linear Model)     :   0.6168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8050  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1807
   Biowin6 (MITI Non-Linear Model):   0.1317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2381
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9498
     BioHC Half-Life (days)     :   8.9086

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  20 Pa (0.15 mm Hg)
  Log Koa (Koawin est  ): 5.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-007 
       Octanol/air (Koa) model:  4.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-006 
       Mackay model           :  1.2E-005 
       Octanol/air (Koa) model:  3.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.1915 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.040 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.71E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1329
      Log Koc:  3.124 

 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 = 2.898 (BCF = 790.9)
       log Kow used: 4.67 (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:              84.57  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    49.79  percent
    Total to Air:               34.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.162           0.968        1000       
   Water     14.6            360          1000       
   Soil      77.1            720          1000       
   Sediment  8.14            3.24e+003    0          
     Persistence Time: 423 hr

Click to predict properties on the Chemicalize site


Advertisement