ChemSpider 2D Image | 2,7-DITHIAOCTANE | C6H14S2

2,7-DITHIAOCTANE

  • Molecular FormulaC6H14S2
  • Average mass150.305 Da
  • Monoisotopic mass150.053696 Da
  • ChemSpider ID216182

More details:

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

1,4-Bis(methylsulfanyl)butan [German] [ACD/IUPAC Name]
1,4-Bis(methylsulfanyl)butane [ACD/IUPAC Name]
1,4-Bis(méthylsulfanyl)butane [French] [ACD/IUPAC Name]
2,7-DITHIAOCTANE
Butane, 1,4-bis(methylthio)- [ACD/Index Name]
15394-33-9 [RN]
1888-90-0 [RN]
Butane, 1,4-bis (methylthio)-
Butane,1,4-bis(methylthio)-
MFCD00039812

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

NSC60711 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1119 (estimated with error: 46) NIST Spectra mainlib_4714
      1235 (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: 15394339; 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: 209.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 75.3±19.7 °C
Index of Refraction: 1.501
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 136.71
ACD/KOC (pH 5.5): 1175.99
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 136.71
ACD/KOC (pH 7.4): 1175.99
Polar Surface Area: 51 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 155.5±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.353  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  577.7
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  273.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-005  atm-m3/mole
   Group Method:   1.86E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -3.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6760
   Biowin2 (Non-Linear Model)     :   0.7057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8670  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4635
   Biowin6 (MITI Non-Linear Model):   0.4859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7809
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6944
     BioHC Half-Life (days)     :   4.9477

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  43.1 Pa (0.323 mm Hg)
  Log Koa (Koawin est  ): 5.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-008 
       Octanol/air (Koa) model:  9.25E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-006 
       Mackay model           :  5.57E-006 
       Octanol/air (Koa) model:  7.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2693 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  506.7
      Log Koc:  2.705 

 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 = 1.209 (BCF = 16.17)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      39.84  hours   (1.66 days)
    Half-Life from Model Lake :      537.4  hours   (22.39 days)

 Removal In Wastewater Treatment:
    Total removal:               4.03  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.92  percent
    Total to Air:                1.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04            9.77         1000       
   Water     26.9            360          1000       
   Soil      71.9            720          1000       
   Sediment  0.181           3.24e+003    0          
     Persistence Time: 431 hr

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