ChemSpider 2D Image | 2,3,5,6-tetrathiaheptane | C3H8S4

2,3,5,6-tetrathiaheptane

  • Molecular FormulaC3H8S4
  • Average mass172.356 Da
  • Monoisotopic mass171.950882 Da
  • ChemSpider ID4934149

More details:

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

2,3,5,6-tetrathiaheptane
Bis(methyldisulfanyl)methan [German] [ACD/IUPAC Name]
Bis(methyldisulfanyl)methane [ACD/IUPAC Name]
Bis(méthyldisulfanyl)méthane [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 223.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 88.9±19.7 °C
Index of Refraction: 1.635
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.89
ACD/KOC (pH 5.5): 1238.08
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.89
ACD/KOC (pH 7.4): 1238.08
Polar Surface Area: 101 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 133.9±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0253  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  194.6
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.948E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -3.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6655
   Biowin2 (Non-Linear Model)     :   0.6368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8183  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2497
   Biowin6 (MITI Non-Linear Model):   0.1212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6280
     BioHC Half-Life (days)     :   4.2462

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.31 Pa (0.0248 mm Hg)
  Log Koa (Koawin est  ): 5.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-007 
       Octanol/air (Koa) model:  2.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.28E-005 
       Mackay model           :  7.26E-005 
       Octanol/air (Koa) model:  1.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 508.9462 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.131 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 1.544 (BCF = 34.98)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.77  hours   (1.657 days)
    Half-Life from Model Lake :      543.9  hours   (22.66 days)

 Removal In Wastewater Treatment:
    Total removal:               6.02  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.84  percent
    Total to Air:                1.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0587          0.504        1000       
   Water     24.9            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.352           3.24e+003    0          
     Persistence Time: 443 hr

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