ChemSpider 2D Image | 5,8-Dithiaspiro[3.4]octane | C6H10S2

5,8-Dithiaspiro[3.4]octane

  • Molecular FormulaC6H10S2
  • Average mass146.274 Da
  • Monoisotopic mass146.022385 Da
  • ChemSpider ID500971

More details:






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

5,8-Dithiaspiro[3.4]octan [German] [ACD/IUPAC Name]
5,8-Dithiaspiro[3.4]octane [ACD/Index Name] [ACD/IUPAC Name]
5,8-Dithiaspiro[3.4]octane [French] [ACD/IUPAC Name]
5,8-Dithiaspiro [3.4] octane
Cyclobutanone ethylene dithioketal

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

Density: 1.2±0.1 g/cm3
Boiling Point: 243.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 108.6±17.4 °C
Index of Refraction: 1.621
Molar Refractivity: 41.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.24
ACD/KOC (pH 5.5): 233.01
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.24
ACD/KOC (pH 7.4): 233.01
Polar Surface Area: 51 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 118.8±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.29  (Modified Grain method)
    Subcooled liquid VP: 0.303 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):  61.25
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  323.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.112E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -3.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4940
   Biowin2 (Non-Linear Model)     :   0.3118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4432
   Biowin6 (MITI Non-Linear Model):   0.4712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0982
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7098
     BioHC Half-Life (days)     : 512.6304

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  40.4 Pa (0.303 mm Hg)
  Log Koa (Koawin est  ): 7.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E-008 
       Octanol/air (Koa) model:  6.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.68E-006 
       Mackay model           :  5.94E-006 
       Octanol/air (Koa) model:  0.000551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0568 E-12 cm3/molecule-sec
      Half-Life =     0.666 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.31E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 2.103 (BCF = 126.9)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      187.1  hours   (7.795 days)
    Half-Life from Model Lake :       2142  hours   (89.26 days)

 Removal In Wastewater Treatment:
    Total removal:              16.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.40  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.584           16           1000       
   Water     17.5            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  1.77            8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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