ChemSpider 2D Image | 6,13-Dihydro[1,3]dioxolo[5',6'][1]benzothieno[2',3':5,6][1]benzothieno[2,3-f][1,3]benzodioxole | C20H12O4S2

6,13-Dihydro[1,3]dioxolo[5',6'][1]benzothieno[2',3':5,6][1]benzothieno[2,3-f][1,3]benzodioxole

  • Molecular FormulaC20H12O4S2
  • Average mass380.437 Da
  • Monoisotopic mass380.017700 Da
  • ChemSpider ID10554544

More details:

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

1,3-Dioxolo[5',6'][1]benzothieno[2',3':5,6][1]benzothieno[2,3-f][1,3]benzodioxole, 6,13-dihydro- [ACD/Index Name]
6,13-Dihydro[1,3]dioxolo[5',6'][1]benzothieno[2',3':5,6][1]benzothieno[2,3-f][1,3]benzodioxol [German] [ACD/IUPAC Name]
6,13-Dihydro[1,3]dioxolo[5',6'][1]benzothieno[2',3':5,6][1]benzothieno[2,3-f][1,3]benzodioxole [ACD/IUPAC Name]
6,13-Dihydro[1,3]dioxolo[5',6'][1]benzothiéno[2',3':5,6][1]benzothiéno[2,3-f][1,3]benzodioxole [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 594.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 313.4±28.7 °C
Index of Refraction: 1.827
Molar Refractivity: 103.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.21
ACD/LogD (pH 5.5): 6.75
ACD/BCF (pH 5.5): 79548.92
ACD/KOC (pH 5.5): 112060.80
ACD/LogD (pH 7.4): 6.75
ACD/BCF (pH 7.4): 79548.92
ACD/KOC (pH 7.4): 112060.80
Polar Surface Area: 93 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 83.2±3.0 dyne/cm
Molar Volume: 235.6±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-011  (Modified Grain method)
    Subcooled liquid VP: 2.06E-009 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):  0.0004387
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7253e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -10.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2034
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9763  (months      )
   Biowin4 (Primary Survey Model) :   3.4703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3222
   Biowin6 (MITI Non-Linear Model):   0.0786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6828
 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):  2.75E-007 Pa (2.06E-009 mm Hg)
  Log Koa (Koawin est  ): 17.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.9 
       Octanol/air (Koa) model:  5.89E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.2436 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.445E+006
      Log Koc:  6.160 

 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 = 4.579 (BCF = 3.79e+004)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.547E+009  hours   (6.447E+007 days)
    Half-Life from Model Lake : 1.688E+010  hours   (7.034E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.00101         1.24         1000       
   Water     1.37            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  56.2            1.3e+004     0          
     Persistence Time: 5.9e+003 hr

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