ChemSpider 2D Image | 2,4,6-Trithiaheptane | C4H10S3

2,4,6-Trithiaheptane

  • Molecular FormulaC4H10S3
  • Average mass154.317 Da
  • Monoisotopic mass153.994461 Da
  • ChemSpider ID354411

More details:

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

(Methylsulfanyl){[(methylsulfanyl)methyl]sulfanyl}methan [German] [ACD/IUPAC Name]
(Methylsulfanyl){[(methylsulfanyl)methyl]sulfanyl}methane [ACD/IUPAC Name]
(Méthylsulfanyl){[(méthylsulfanyl)méthyl]sulfanyl}méthane [French] [ACD/IUPAC Name]
1S1S1S1 [WLN]
2,4,6-Trithiaheptane
6540-86-9 [RN]
Bis(methylthiomethyl) sulfide
Methane, 1,1'-thiobis[1-(methylthio)- [ACD/Index Name]
MFCD08436096 [MDL number]
Sulfanediylbis[(methylsulfanyl)methane]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NUN90O9MA6 [DBID]
NSC710986 [DBID]
UNII:NUN90O9MA6 [DBID]
UNII-NUN90O9MA6 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 227.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 92.9±17.4 °C
Index of Refraction: 1.567
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.46
ACD/KOC (pH 5.5): 491.93
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.46
ACD/KOC (pH 7.4): 491.93
Polar Surface Area: 76 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 136.5±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.15  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  374.8
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2649.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.94E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.125E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -5.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6741
   Biowin2 (Non-Linear Model)     :   0.6937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8582  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3527
   Biowin6 (MITI Non-Linear Model):   0.2629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  18.7 Pa (0.14 mm Hg)
  Log Koa (Koawin est  ): 8.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-007 
       Octanol/air (Koa) model:  3.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-006 
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  0.00256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8707 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.33E-006 (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 = 1.362 (BCF = 23.03)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8136  hours   (339 days)
    Half-Life from Model Lake : 8.886E+004  hours   (3703 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.194           2.12         1000       
   Water     25.5            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.24            3.24e+003    0          
     Persistence Time: 474 hr

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