ChemSpider 2D Image | 1,5-Dithiocane | C6H12S2

1,5-Dithiocane

  • Molecular FormulaC6H12S2
  • Average mass148.290 Da
  • Monoisotopic mass148.038040 Da
  • ChemSpider ID4424845

More details:






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

1,5-Dithiacyclooctane
1,5-Dithiocan [German] [ACD/IUPAC Name]
1,5-Dithiocane [ACD/Index Name] [ACD/IUPAC Name]
1,5-Dithiocane [French] [ACD/IUPAC Name]
1,5-dithiacyclo-octane
6572-95-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 248.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 108.7±22.4 °C
Index of Refraction: 1.537
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 68.00
ACD/KOC (pH 5.5): 713.34
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 68.00
ACD/KOC (pH 7.4): 713.34
Polar Surface Area: 51 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 140.9±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.155  (Modified Grain method)
    Subcooled liquid VP: 0.164 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):  735.4
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1724.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-006  atm-m3/mole
   Group Method:   1.17E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.112E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -3.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6770
   Biowin2 (Non-Linear Model)     :   0.7116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8715  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3894
   Biowin6 (MITI Non-Linear Model):   0.4168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1160
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5424
     BioHC Half-Life (days)     :  34.8640

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  21.9 Pa (0.164 mm Hg)
  Log Koa (Koawin est  ): 5.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-007 
       Octanol/air (Koa) model:  1.63E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.96E-006 
       Mackay model           :  1.1E-005 
       Octanol/air (Koa) model:  1.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0693 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  562.9
      Log Koc:  2.750 

 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 = 1.122 (BCF = 13.25)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      610.6  hours   (25.44 days)
    Half-Life from Model Lake :       6763  hours   (281.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.67  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.611           6.1          1000       
   Water     28.1            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.16            3.24e+003    0          
     Persistence Time: 442 hr




                    

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