ChemSpider 2D Image | 3,4-Ethylenedioxythiophene | C6H6O2S


  • Molecular FormulaC6H6O2S
  • Average mass142.176 Da
  • Monoisotopic mass142.008850 Da
  • ChemSpider ID3622202

More details:

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

2,3-Dihydrothieno[3,4-b][1,4]dioxin [German] [ACD/IUPAC Name]
2,3-Dihydrothieno[3,4-b][1,4]dioxine [ACD/IUPAC Name]
2,3-Dihydrothiéno[3,4-b][1,4]dioxine [French] [ACD/IUPAC Name]
3,4-ethylenedioxy thiophene
Thieno[3,4-b]-1,4-dioxin, 2,3-dihydro- [ACD/Index Name]
123213-50-1 [RN]
126213-50-1 [RN]

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


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

Density: 1.3±0.1 g/cm3
Boiling Point: 210.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 81.1±21.5 °C
Index of Refraction: 1.571
Molar Refractivity: 35.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.35
ACD/KOC (pH 5.5): 172.38
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.35
ACD/KOC (pH 7.4): 172.38
Polar Surface Area: 47 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 107.8±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0893  (Modified Grain method)
    Subcooled liquid VP: 0.111 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):  2104
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1289.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.940E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -3.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9437
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7687  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7969  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7355
   Biowin6 (MITI Non-Linear Model):   0.8557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7612
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  14.8 Pa (0.111 mm Hg)
  Log Koa (Koawin est  ): 5.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-007 
       Octanol/air (Koa) model:  9.62E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-006 
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  7.69E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.9301 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.54
      Log Koc:  1.712 

 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 = 0.734 (BCF = 5.423)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      155.7  hours   (6.486 days)
    Half-Life from Model Lake :       1798  hours   (74.92 days)

 Removal In Wastewater Treatment:
    Total removal:               2.39  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.305           2.45         1000       
   Water     33.7            360          1000       
   Soil      65.8            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 398 hr


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