ChemSpider 2D Image | 5,7-Dichloro-2,3-dihydrothieno[3,4-b][1,4]dioxine | C6H4Cl2O2S

5,7-Dichloro-2,3-dihydrothieno[3,4-b][1,4]dioxine

  • Molecular FormulaC6H4Cl2O2S
  • Average mass211.066 Da
  • Monoisotopic mass209.930908 Da
  • ChemSpider ID11212753

More details:

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

225518-49-0 [RN]
5,7-Dichlor-2,3-dihydrothieno[3,4-b][1,4]dioxin [German] [ACD/IUPAC Name]
5,7-Dichloro-2,3-dihydrothieno[3,4-b][1,4]dioxine [ACD/IUPAC Name]
5,7-Dichloro-2,3-dihydrothiéno[3,4-b][1,4]dioxine [French] [ACD/IUPAC Name]
Thieno[3,4-b]-1,4-dioxin, 5,7-dichloro-2,3-dihydro- [ACD/Index Name]
[225518-49-0] [RN]
2,5-Dichloro-3,4-ethylenedioxythiophene
5,7-dichloro-2,3-dihydrothieno[3,4-b][1,4]dioxin
5,7-dichloro-2,3-dihydrothieno[3,4-b]-1,4-dioxine
5,7-dichloro-2,3-dihydrothieno3,4-b1,4dioxine
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 271.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.9±3.0 kJ/mol
    Flash Point: 117.7±27.3 °C
    Index of Refraction: 1.602
    Molar Refractivity: 45.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 154.16
    ACD/KOC (pH 5.5): 1281.63
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 154.16
    ACD/KOC (pH 7.4): 1281.63
    Polar Surface Area: 47 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 131.7±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00202  (Modified Grain method)
    Subcooled liquid VP: 0.00622 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):  78.06
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.186E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -3.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5460
   Biowin2 (Non-Linear Model)     :   0.6171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2033  (months      )
   Biowin4 (Primary Survey Model) :   3.3668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5265
   Biowin6 (MITI Non-Linear Model):   0.2917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1475
 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):  0.829 Pa (0.00622 mm Hg)
  Log Koa (Koawin est  ): 7.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E-006 
       Octanol/air (Koa) model:  3.42E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000131 
       Mackay model           :  0.000289 
       Octanol/air (Koa) model:  0.000274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5443 E-12 cm3/molecule-sec
      Half-Life =     0.610 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00021 (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 = 1.727 (BCF = 53.3)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      344.5  hours   (14.35 days)
    Half-Life from Model Lake :       3880  hours   (161.6 days)

 Removal In Wastewater Treatment:
    Total removal:               7.31  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.378           14.6         1000       
   Water     15.4            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.554           1.3e+004     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement