ChemSpider 2D Image | Isoamyl disulfide | C10H22S2

Isoamyl disulfide

  • Molecular FormulaC10H22S2
  • Average mass206.412 Da
  • Monoisotopic mass206.116287 Da
  • ChemSpider ID67476

More details:

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

1737960 [Beilstein]
1Y1&2SS2Y1&1 [WLN]
2051-04-9 [RN]
218-113-0 [EINECS]
3-Methyl-1-[(3-methylbutyl)disulfanyl]butan [German] [ACD/IUPAC Name]
3-Methyl-1-[(3-methylbutyl)disulfanyl]butane [ACD/IUPAC Name]
3-Méthyl-1-[(3-méthylbutyl)disulfanyl]butane [French] [ACD/IUPAC Name]
Bis(3-methylbutyl) disulfide
Diisoamyl disulfide
Diisopentyl disulfide
More...

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

7309LNT30N [DBID]
4575 [DBID]
AIDS032848 [DBID]
AIDS-032848 [DBID]
NSC2362 [DBID]
NSC677439 [DBID]
UNII:7309LNT30N [DBID]
UNII-7309LNT30N [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1389 (estimated with error: 46) NIST Spectra mainlib_232415, replib_75541, replib_9440
      1409 (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: 2051049; 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: 0.9±0.1 g/cm3
Boiling Point: 250.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 81.2±20.2 °C
Index of Refraction: 1.490
Molar Refractivity: 64.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4537.51
ACD/KOC (pH 5.5): 14425.90
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4537.51
ACD/KOC (pH 7.4): 14425.90
Polar Surface Area: 51 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 222.3±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.032  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  247 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6007
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.447E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -0.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6493
   Biowin2 (Non-Linear Model)     :   0.5194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1960
   Biowin6 (MITI Non-Linear Model):   0.1374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2901
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0826
     BioHC Half-Life (days)     :  12.0951

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.13 Pa (0.031 mm Hg)
  Log Koa (Koawin est  ): 5.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-007 
       Octanol/air (Koa) model:  2.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.62E-005 
       Mackay model           :  5.81E-005 
       Octanol/air (Koa) model:  1.88E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.1892 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.21E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4120
      Log Koc:  3.615 

 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 = 3.654 (BCF = 4513)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.0117 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.538  hours
    Half-Life from Model Lake :      137.2  hours   (5.719 days)

 Removal In Wastewater Treatment:
    Total removal:              93.01  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    79.41  percent
    Total to Air:               13.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0451          1.02         1000       
   Water     4.74            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  40.7            8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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