ChemSpider 2D Image | 6-Methylpentathiane | C2H4S5

6-Methylpentathiane

  • Molecular FormulaC2H4S5
  • Average mass188.378 Da
  • Monoisotopic mass187.891647 Da
  • ChemSpider ID4934187

More details:

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

6-methyl-1,2,3,4,5-pentathiane
6-Methylpentathian [German] [ACD/IUPAC Name]
6-Methylpentathiane [ACD/IUPAC Name]
6-Méthylpentathiane [French] [ACD/IUPAC Name]
Pentathiane, 6-methyl- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 304.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 153.8±20.2 °C
Index of Refraction: 1.744
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 105.06
ACD/KOC (pH 5.5): 974.01
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 105.06
ACD/KOC (pH 7.4): 974.01
Polar Surface Area: 127 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 69.1±3.0 dyne/cm
Molar Volume: 123.8±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0011  (Modified Grain method)
    Subcooled liquid VP: 0.00539 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):  1814
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1792.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.503E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -1.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6579
   Biowin2 (Non-Linear Model)     :   0.5827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7829  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1646
   Biowin6 (MITI Non-Linear Model):   0.0464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7960
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7201
     BioHC Half-Life (days)     :  52.4921

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.719 Pa (0.00539 mm Hg)
  Log Koa (Koawin est  ): 2.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-006 
       Octanol/air (Koa) model:  1.49E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000151 
       Mackay model           :  0.000334 
       Octanol/air (Koa) model:  1.19E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 793.1969 E-12 cm3/molecule-sec
      Half-Life =     0.013 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.709 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268
      Log Koc:  2.428 

 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 = 0.599 (BCF = 3.975)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.00197 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.808  hours
    Half-Life from Model Lake :      134.8  hours   (5.617 days)

 Removal In Wastewater Treatment:
    Total removal:              45.22  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.25  percent
    Total to Air:               43.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.375           0.324        1000       
   Water     69.1            360          1000       
   Soil      30.4            720          1000       
   Sediment  0.185           3.24e+003    0          
     Persistence Time: 96.3 hr

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