ChemSpider 2D Image | Dihydro[1,3]dithiolo[4,5-d][1,3]dithiole-2,5-dione | C4H2O2S4

Dihydro[1,3]dithiolo[4,5-d][1,3]dithiole-2,5-dione

  • Molecular FormulaC4H2O2S4
  • Average mass210.318 Da
  • Monoisotopic mass209.893753 Da
  • ChemSpider ID1735350

More details:

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

1,3-Dithiolo[4,5-d][1,3]dithiole-2,5-dione, dihydro- [ACD/Index Name]
Dihydro[1,3]dithiolo[4,5-d][1,3]dithiol-2,5-dion [German] [ACD/IUPAC Name]
Dihydro[1,3]dithiolo[4,5-d][1,3]dithiole-2,5-dione [ACD/IUPAC Name]
Dihydro[1,3]dithiolo[4,5-d][1,3]dithiole-2,5-dione [French] [ACD/IUPAC Name]
[1,3]Dithiolo[4,5-d]-1,3-dithiole-2,5-dione
1,3,4,6-Tetrathiapentalene-2,5-dione
327087-72-9 [RN]
3a,6a-dihydro-[1,3]dithiolo[4,5-d][1,3]dithiole-2,5-dione
MFCD02707820

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 380.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 186.1±17.9 °C
    Index of Refraction: 1.817
    Molar Refractivity: 49.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.52
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 4.28
    ACD/KOC (pH 5.5): 98.57
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 4.28
    ACD/KOC (pH 7.4): 98.57
    Polar Surface Area: 135 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 86.2±3.0 dyne/cm
    Molar Volume: 113.9±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000145 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):  5316
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.309E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -6.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6474
   Biowin2 (Non-Linear Model)     :   0.5056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1114
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9150
 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):  0.0193 Pa (0.000145 mm Hg)
  Log Koa (Koawin est  ): 7.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000155 
       Octanol/air (Koa) model:  5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00557 
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.0004 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8598 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.077 (BCF = 1.195)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.903E+004  hours   (2876 days)
    Half-Life from Model Lake : 7.532E+005  hours   (3.138E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.123           6.96         1000       
   Water     42.5            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0898          8.1e+003     0          
     Persistence Time: 903 hr

    Click to predict properties on the Chemicalize site


    Advertisement