ChemSpider 2D Image | 2,3-Dihydrothieno[2,3-b]thiophene | C6H6S2

2,3-Dihydrothieno[2,3-b]thiophene

  • Molecular FormulaC6H6S2
  • Average mass142.242 Da
  • Monoisotopic mass141.991089 Da
  • ChemSpider ID8394982

More details:

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

2,3-Dihydrothieno[2,3-b]thiophen [German] [ACD/IUPAC Name]
2,3-Dihydrothieno[2,3-b]thiophene [ACD/IUPAC Name]
2,3-Dihydrothiéno[2,3-b]thiophène [French] [ACD/IUPAC Name]
Thieno[2,3-b]thiophene, 2,3-dihydro- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 237.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 97.7±21.5 °C
Index of Refraction: 1.675
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 93.40
ACD/KOC (pH 5.5): 895.36
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 93.40
ACD/KOC (pH 7.4): 895.36
Polar Surface Area: 54 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 107.5±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0744  (Modified Grain method)
    Subcooled liquid VP: 0.0988 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):  302.4
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  195.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.604E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -2.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7345
   Biowin2 (Non-Linear Model)     :   0.8272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8100  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2695
   Biowin6 (MITI Non-Linear Model):   0.2265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4034
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.1207
     BioHC Half-Life (days)     : 132.0236

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  13.2 Pa (0.0988 mm Hg)
  Log Koa (Koawin est  ): 5.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E-007 
       Octanol/air (Koa) model:  1.02E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.23E-006 
       Mackay model           :  1.82E-005 
       Octanol/air (Koa) model:  8.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0138 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  540.1
      Log Koc:  2.732 

 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 = 1.494 (BCF = 31.16)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.04  hours
    Half-Life from Model Lake :      296.8  hours   (12.37 days)

 Removal In Wastewater Treatment:
    Total removal:               6.67  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.43  percent
    Total to Air:                2.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.3             12.2         1000       
   Water     24.1            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.306           3.24e+003    0          
     Persistence Time: 437 hr

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