ChemSpider 2D Image | 2-(5,6-Dihydro[1,3]dithiolo[4,5-b][1,4]dioxin-2-ylidene)-5,6-dihydro[1,3]dithiolo[4,5-b][1,4]dioxine | C10H8O4S4

2-(5,6-Dihydro[1,3]dithiolo[4,5-b][1,4]dioxin-2-ylidene)-5,6-dihydro[1,3]dithiolo[4,5-b][1,4]dioxine

  • Molecular FormulaC10H8O4S4
  • Average mass320.428 Da
  • Monoisotopic mass319.930542 Da
  • ChemSpider ID2043246

More details:

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

1,3-Dithiolo[4,5-b][1,4]dioxin, 2-(5,6-dihydro-1,3-dithiolo[4,5-b][1,4]dioxin-2-ylidene)-5,6-dihydro- [ACD/Index Name]
2-(5,6-Dihydro[1,3]dithiolo[4,5-b][1,4]dioxin-2-yliden)-5,6-dihydro[1,3]dithiolo[4,5-b][1,4]dioxin [German] [ACD/IUPAC Name]
2-(5,6-Dihydro[1,3]dithiolo[4,5-b][1,4]dioxin-2-ylidene)-5,6-dihydro[1,3]dithiolo[4,5-b][1,4]dioxine [ACD/IUPAC Name]
2-(5,6-Dihydro[1,3]dithiolo[4,5-b][1,4]dioxin-2-ylidène)-5,6-dihydro[1,3]dithiolo[4,5-b][1,4]dioxine [French] [ACD/IUPAC Name]
120120-58-3 [RN]
1,3-Dithiolo[4,5-b][1,4]dioxin,2-(5,6-dihydro-1,3-dithiolo[4,5-b][1,4]dioxin-2-ylidene)-5,6-dihydro-
2,2'-bis{5,6-dihydro[1,3]dithiolo[4,5-b][1,4]dioxin-2-ylidene}
BEDO-TTF
Bis(ethylenedioxy)tetrathiafulvalene
bis-(Ethylenedioxy)tetrathiafulvalene (BEDO-TTF)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 370.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 178.1±27.9 °C
Index of Refraction: 1.815
Molar Refractivity: 77.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.65
ACD/KOC (pH 5.5): 149.35
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.65
ACD/KOC (pH 7.4): 149.35
Polar Surface Area: 138 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 85.2±5.0 dyne/cm
Molar Volume: 179.0±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) =  -1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-008  (Modified Grain method)
    Subcooled liquid VP: 1.4E-006 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):  1.139e+005
       log Kow used: -1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7944
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4564  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1563
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6730
 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):  0.000187 Pa (1.4E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0161 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.367 
       Mackay model           :  0.563 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 516.6312 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.906 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.925000 E-17 cm3/molecule-sec
      Half-Life =     0.128 Days (at 7E11 mol/cm3)
      Half-Life =      3.082 Hrs
   Fraction sorbed to airborne particulates (phi): 0.465 (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 = 0.500 (BCF = 3.162)
       log Kow used: -1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.452E+009  hours   (3.522E+008 days)
    Half-Life from Model Lake :  9.22E+010  hours   (3.842E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.09e-006       0.428        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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