ChemSpider 2D Image | s-Tetrathiane | C2H4S4

s-Tetrathiane

  • Molecular FormulaC2H4S4
  • Average mass156.313 Da
  • Monoisotopic mass155.919586 Da
  • ChemSpider ID453942

More details:

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

1,2,4,5-Tetrathian [German] [ACD/IUPAC Name]
1,2,4,5-Tetrathiane [ACD/Index Name] [ACD/IUPAC Name]
1,2,4,5-Tétrathiane [French] [ACD/IUPAC Name]
291-22-5 [RN]
s-Tetrathiane
1,2,4,5-Tetrathiacyclohexane
MFCD19707164

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

7563FNQ82N [DBID]
UNII:7563FNQ82N [DBID]
UNII-7563FNQ82N [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1284 (estimated with error: 46) NIST Spectra mainlib_77892

    • Retention Index (Normal Alkane):

      1318 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 250 C; Start time: 5 min; CAS no: 291225; Active phase: SPB-1; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Frerot, E.; Velluz, A.; Bagnoud, A.; Delort, E., Analysis of the volatile constituents of cooked petai beans (Parkia speciosa) using high-resolution GC/TOF-MS, Flav. Fragr. J., 23, 2008, 434-440.) NIST Spectra nist ri

    • Retention Index (Linear):

      1310 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 280 C; End time: 50 min; CAS no: 291225; Active phase: OV-1; Carrier gas: H2; Data type: Linear RI; Authors: Chen, C.-C.; Ho, C.-T., Identification of sulfurous compounds of shiitake mushroom (Lentinus edodes Sing.), J. Agric. Food Chem., 34, 1986, 830-833.) NIST Spectra nist ri
      1337 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 291225; Active phase: DB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Madruga, M.S.; Mottram, D.S., The effect of pH on the formation of volatile compounds produced by heating a model system containing 5'-imp and cysteine, J. Braz. Chem. Soc., 9(3), 1998, 261-271.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 272.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 135.7±18.8 °C
Index of Refraction: 1.735
Molar Refractivity: 41.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.26
ACD/KOC (pH 5.5): 541.47
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.26
ACD/KOC (pH 7.4): 541.47
Polar Surface Area: 101 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 70.3±3.0 dyne/cm
Molar Volume: 104.4±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0223  (Modified Grain method)
    Subcooled liquid VP: 0.0468 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  756.6
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  342.9 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-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.061E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -3.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6731
   Biowin2 (Non-Linear Model)     :   0.6877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8538  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2866
   Biowin6 (MITI Non-Linear Model):   0.1804
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5961
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7073
     BioHC Half-Life (days)     :  50.9680

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.24 Pa (0.0468 mm Hg)
  Log Koa (Koawin est  ): 5.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.81E-007 
       Octanol/air (Koa) model:  1.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-005 
       Mackay model           :  3.85E-005 
       Octanol/air (Koa) model:  1.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 563.6491 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.663 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.79E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.5
      Log Koc:  2.219 

 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 = 1.079 (BCF = 12)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      111.5  hours   (4.646 days)
    Half-Life from Model Lake :       1321  hours   (55.05 days)

 Removal In Wastewater Treatment:
    Total removal:               3.02  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.55  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0539          0.456        1000       
   Water     28.8            360          1000       
   Soil      71              720          1000       
   Sediment  0.15            3.24e+003    0          
     Persistence Time: 425 hr

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