ChemSpider 2D Image | tert-Butyl ethyl disulfide | C6H14S2

tert-Butyl ethyl disulfide

  • Molecular FormulaC6H14S2
  • Average mass150.305 Da
  • Monoisotopic mass150.053696 Da
  • ChemSpider ID121777

More details:

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

2-(Ethyldisulfanyl)-2-methylpropan [German] [ACD/IUPAC Name]
2-(Ethyldisulfanyl)-2-methylpropane [ACD/IUPAC Name]
2-(Éthyldisulfanyl)-2-méthylpropane [French] [ACD/IUPAC Name]
Disulfide, 1,1-dimethylethyl ethyl [ACD/Index Name]
Disulfide, tert-butyl ethyl
Ethyl tert-butyl disulphide
tert-Butyl ethyl disulfide
1,1-Dimethylethyl ethyl disulfide
102107-90-4 [RN]
2,2-Dimethyl-3,4-dithiahexane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS095114 [DBID]
AIDS-095114 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1035 (estimated with error: 46) NIST Spectra mainlib_4708, replib_75507, replib_98937
      1023 (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: 4151693; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 178.2±9.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.7±3.0 kJ/mol
Flash Point: 48.2±20.2 °C
Index of Refraction: 1.501
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.46
ACD/KOC (pH 5.5): 1336.48
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 163.46
ACD/KOC (pH 7.4): 1336.48
Polar Surface Area: 51 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 155.6±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.961  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  49.69
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.825E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -0.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4921
   Biowin2 (Non-Linear Model)     :   0.2997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6549  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3837
   Biowin6 (MITI Non-Linear Model):   0.2876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2096
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9760
     BioHC Half-Life (days)     :   9.4613

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  116 Pa (0.873 mm Hg)
  Log Koa (Koawin est  ): 4.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-008 
       Octanol/air (Koa) model:  8.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.31E-007 
       Mackay model           :  2.06E-006 
       Octanol/air (Koa) model:  6.84E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.9543 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.5E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  328.7
      Log Koc:  2.517 

 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 = 2.169 (BCF = 147.7)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.00377 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.441  hours
    Half-Life from Model Lake :      118.5  hours   (4.938 days)

 Removal In Wastewater Treatment:
    Total removal:              65.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    14.32  percent
    Total to Air:               50.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.179           1.1          1000       
   Water     14              900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  1.74            8.1e+003     0          
     Persistence Time: 583 hr

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