ChemSpider 2D Image | 5,7-DIIODO-2H,3H-THIENO[3,4-B][1,4]DIOXINE | C6H4I2O2S

5,7-DIIODO-2H,3H-THIENO[3,4-B][1,4]DIOXINE

  • Molecular FormulaC6H4I2O2S
  • Average mass393.969 Da
  • Monoisotopic mass393.802124 Da
  • ChemSpider ID11212751

More details:

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

5,7-Diiod-2,3-dihydrothieno[3,4-b][1,4]dioxin [German] [ACD/IUPAC Name]
5,7-Diiodo-2,3-dihydrothieno[3,4-b][1,4]dioxine [ACD/IUPAC Name]
5,7-Diiodo-2,3-dihydrothiéno[3,4-b][1,4]dioxine [French] [ACD/IUPAC Name]
5,7-DIIODO-2H,3H-THIENO[3,4-B][1,4]DIOXINE
640737-72-0 [RN]
Thieno[3,4-b]-1,4-dioxin, 2,3-dihydro-5,7-diiodo- [ACD/Index Name]
[640737-72-0] [RN]
2,5-diiodo-3,4-ethylenedioxythiophene
MFCD19443896 [MDL number]

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

Density: 2.6±0.1 g/cm3
Boiling Point: 355.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 168.5±27.9 °C
Index of Refraction: 1.739
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 352.12
ACD/KOC (pH 5.5): 2314.89
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 352.12
ACD/KOC (pH 7.4): 2314.89
Polar Surface Area: 47 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 68.4±3.0 dyne/cm
Molar Volume: 152.0±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000138 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):  0.8693
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.004E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -5.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6934
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1224  (months      )
   Biowin4 (Primary Survey Model) :   3.1794  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7980
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9521
 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):  0.0184 Pa (0.000138 mm Hg)
  Log Koa (Koawin est  ): 9.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000163 
       Octanol/air (Koa) model:  0.000392 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00585 
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.0304 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1154 E-12 cm3/molecule-sec
      Half-Life =     0.625 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.9
      Log Koc:  2.149 

 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 = 2.532 (BCF = 340.2)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4784  hours   (199.3 days)
    Half-Life from Model Lake : 5.236E+004  hours   (2182 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.258           15           1000       
   Water     11.8            1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  5.74            1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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