ChemSpider 2D Image | 3,6-Dimethyl-1,2,4,5-tetrathiane | C4H8S4

3,6-Dimethyl-1,2,4,5-tetrathiane

  • Molecular FormulaC4H8S4
  • Average mass184.366 Da
  • Monoisotopic mass183.950882 Da
  • ChemSpider ID459070

More details:






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

1,2,4,5-Tetrathiane, 3,6-dimethyl
1,2,4,5-Tetrathiane, 3,6-dimethyl- [ACD/Index Name]
3,6-Dimethyl-1,2,4,5-tetrathian [German] [ACD/IUPAC Name]
3,6-Dimethyl-1,2,4,5-tetrathiane [ACD/IUPAC Name]
3,6-Diméthyl-1,2,4,5-tétrathiane [French] [ACD/IUPAC Name]
3,6-DIMETHYL-1,2,4,5-TETRATHIANE, CIS-
3,6-DIMETHYL-1,2,4,5-TETRATHIANE, TRANS-
1,2,4,5-tetrathiacyclohexane, 3,6-dimethyl-
1,2,4,5-Tetrathiane, 3,6-dimethyl, #1
1,2,4,5-Tetrathiane, 3,6-dimethyl, #2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H3I9G0689E [DBID]
REI0J396YM [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 272.2±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: 125.3±18.8 °C
Index of Refraction: 1.629
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.84
ACD/KOC (pH 5.5): 1249.82
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.84
ACD/KOC (pH 7.4): 1249.82
Polar Surface Area: 101 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 144.4±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00452  (Modified Grain method)
    Subcooled liquid VP: 0.0131 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):  107.9
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.064 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-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.016E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -3.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6598
   Biowin2 (Non-Linear Model)     :   0.5965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7918  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1894
   Biowin6 (MITI Non-Linear Model):   0.0467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7558
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3904
     BioHC Half-Life (days)     :  24.5714

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.75 Pa (0.0131 mm Hg)
  Log Koa (Koawin est  ): 6.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-006 
       Octanol/air (Koa) model:  7.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-005 
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  5.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 686.3938 E-12 cm3/molecule-sec
      Half-Life =     0.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.220 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.97E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 1.722 (BCF = 52.76)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      69.33  hours   (2.889 days)
    Half-Life from Model Lake :      870.2  hours   (36.26 days)

 Removal In Wastewater Treatment:
    Total removal:               7.78  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.03  percent
    Total to Air:                0.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0414          0.374        1000       
   Water     24.7            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.548           3.24e+003    0          
     Persistence Time: 452 hr




                    

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