ChemSpider 2D Image | 3,6-dithiadecane | C8H18S2

3,6-dithiadecane

  • Molecular FormulaC8H18S2
  • Average mass178.359 Da
  • Monoisotopic mass178.084991 Da
  • ChemSpider ID458099

More details:

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

1-{[2-(Ethylsulfanyl)ethyl]sulfanyl}butan [German] [ACD/IUPAC Name]
1-{[2-(Ethylsulfanyl)ethyl]sulfanyl}butane [ACD/IUPAC Name]
1-{[2-(Éthylsulfanyl)éthyl]sulfanyl}butane [French] [ACD/IUPAC Name]
3,6-dithiadecane
Butane, 1-[[2-(ethylthio)ethyl]thio]- [ACD/Index Name]
408338-19-2 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 255.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 101.6±16.9 °C
Index of Refraction: 1.496
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 929.86
ACD/KOC (pH 5.5): 4638.69
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 929.86
ACD/KOC (pH 7.4): 4638.69
Polar Surface Area: 51 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 188.5±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0504  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  62.09
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-005  atm-m3/mole
   Group Method:   2.03E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.905E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -2.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7711
   Biowin2 (Non-Linear Model)     :   0.9105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1034  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8595  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4789
   Biowin6 (MITI Non-Linear Model):   0.4982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5152
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8272
     BioHC Half-Life (days)     :   6.7175

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.43 Pa (0.0482 mm Hg)
  Log Koa (Koawin est  ): 6.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.67E-007 
       Octanol/air (Koa) model:  5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.69E-005 
       Mackay model           :  3.73E-005 
       Octanol/air (Koa) model:  4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4640 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.71E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1724
      Log Koc:  3.236 

 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 = 1.965 (BCF = 92.28)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      39.88  hours   (1.662 days)
    Half-Life from Model Lake :        547  hours   (22.79 days)

 Removal In Wastewater Treatment:
    Total removal:              13.08  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.91  percent
    Total to Air:                0.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.649           6.34         1000       
   Water     23.6            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.966           3.24e+003    0          
     Persistence Time: 457 hr

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