ChemSpider 2D Image | 1698170 | C8H18S2

1698170

  • Molecular FormulaC8H18S2
  • Average mass178.359 Da
  • Monoisotopic mass178.084991 Da
  • ChemSpider ID59450

More details:






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

t-Butyl disulfide
110-06-5 [RN]
1698170
2-(tert-Butyldisulfanyl)-2-methylpropane
2,2'-disulfanediylbis(2-methylpropane)
203-734-1 [EINECS]
2-Methyl-2-[(2-methyl-2-propanyl)disulfanyl]propan [German] [ACD/IUPAC Name]
2-Methyl-2-[(2-methyl-2-propanyl)disulfanyl]propane [ACD/IUPAC Name]
2-Méthyl-2-[(2-méthyl-2-propanyl)disulfanyl]propane [French] [ACD/IUPAC Name]
Disulfide, bis(1,1-dimethylethyl) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

247545_ALDRICH [DBID]
AI3-32576 [DBID]
NSC677434 [DBID]
ZINC01646849 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1149 (estimated with error: 46) NIST Spectra mainlib_230730, replib_7305, replib_34693
      1122 (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: 110065; 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 (Linear):

      1323 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 175 C; End time: 20 min; Start time: 5 min; CAS no: 110065; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 54(6), 1989, 1515-1520.) NIST Spectra nist ri
      1331 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 175 C; End time: 20 min; Start time: 5 min; CAS no: 110065; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 54(6), 1989, 1515-1520.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 200.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.9±3.0 kJ/mol
Flash Point: 62.2±0.0 °C
Index of Refraction: 1.495
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 785.98
ACD/KOC (pH 5.5): 4112.80
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 785.98
ACD/KOC (pH 7.4): 4112.80
Polar Surface Area: 51 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 188.6±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.353  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.644
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.724 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]:  1.247E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -0.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2948
   Biowin2 (Non-Linear Model)     :   0.0488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3192
   Biowin6 (MITI Non-Linear Model):   0.1533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3098
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3903
     BioHC Half-Life (days)     :  24.5643

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  43.1 Pa (0.323 mm Hg)
  Log Koa (Koawin est  ): 5.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-008 
       Octanol/air (Koa) model:  3.6E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-006 
       Mackay model           :  5.57E-006 
       Octanol/air (Koa) model:  2.88E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.0037 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.04E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  725.3
      Log Koc:  2.861 

 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 = 2.840 (BCF = 692.2)
       log Kow used: 4.60 (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:              83.80  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    46.62  percent
    Total to Air:               36.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.53            6.26         1000       
   Water     8.88            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  8.36            8.1e+003     0          
     Persistence Time: 891 hr




                    

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