ChemSpider 2D Image | 1,5-Dithiocane 1-oxide | C6H12OS2

1,5-Dithiocane 1-oxide

  • Molecular FormulaC6H12OS2
  • Average mass164.289 Da
  • Monoisotopic mass164.032959 Da
  • ChemSpider ID9031127

More details:

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

1,5-Dithiocan-1-oxid [German] [ACD/IUPAC Name]
1,5-Dithiocane 1-oxide [ACD/IUPAC Name]
1,5-Dithiocane, 1-oxide [ACD/Index Name]
1-Oxyde de 1,5-dithiocane [French] [ACD/IUPAC Name]
61358-15-4 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 366.1±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 175.2±24.8 °C
Index of Refraction: 1.582
Molar Refractivity: 44.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.19
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.40
ACD/KOC (pH 5.5): 44.35
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.40
ACD/KOC (pH 7.4): 44.35
Polar Surface Area: 62 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 133.9±5.0 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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00327  (Modified Grain method)
    Subcooled liquid VP: 0.00674 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):  4.2e+004
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7998e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.683E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -7.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6693
   Biowin2 (Non-Linear Model)     :   0.6628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8361  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3418
   Biowin6 (MITI Non-Linear Model):   0.3105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1160
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.899 Pa (0.00674 mm Hg)
  Log Koa (Koawin est  ): 7.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E-006 
       Octanol/air (Koa) model:  1.87E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000121 
       Mackay model           :  0.000267 
       Octanol/air (Koa) model:  0.00149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.3693 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.8
      Log Koc:  2.060 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.374E+006  hours   (5.727E+004 days)
    Half-Life from Model Lake : 1.499E+007  hours   (6.247E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0123          2.56         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 571 hr

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