ChemSpider 2D Image | 2,4,6,8-Tetrachlorodibenzo[b,d]thiophene | C12H4Cl4S

2,4,6,8-Tetrachlorodibenzo[b,d]thiophene

  • Molecular FormulaC12H4Cl4S
  • Average mass322.037 Da
  • Monoisotopic mass319.878784 Da
  • ChemSpider ID156063

More details:






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

2,4,6,8-Tetrachlordibenzo[b,d]thiophen [German] [ACD/IUPAC Name]
2,4,6,8-Tetrachlorodibenzo[b,d]thiophene [ACD/IUPAC Name]
2,4,6,8-Tétrachlorodibenzo[b,d]thiophène [French] [ACD/IUPAC Name]
Dibenzo[b,d]thiophene, 2,4,6,8-tetrachloro- [ACD/Index Name]
134705-49-0 [RN]
2,4,6,8-tetrachlorodibenzothiophene
475-67-2 [RN]
Dibenzothiophene, 2,4,6,8-tetrachloro-

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

Density: 1.7±0.1 g/cm3
Boiling Point: 455.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 295.5±14.0 °C
Index of Refraction: 1.756
Molar Refractivity: 79.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.00
ACD/LogD (pH 5.5): 6.37
ACD/BCF (pH 5.5): 41071.37
ACD/KOC (pH 5.5): 69815.94
ACD/LogD (pH 7.4): 6.37
ACD/BCF (pH 7.4): 41071.37
ACD/KOC (pH 7.4): 69815.94
Polar Surface Area: 28 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 194.9±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-007  (Modified Grain method)
    Subcooled liquid VP: 5.08E-006 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):  0.001232
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.007388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.982E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -3.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1354
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6611  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7218  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1884
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1547
 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):  0.000677 Pa (5.08E-006 mm Hg)
  Log Koa (Koawin est  ): 10.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00443 
       Octanol/air (Koa) model:  0.00393 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.138 
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  0.239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3417 E-12 cm3/molecule-sec
      Half-Life =    31.302 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.2 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.097E+004
      Log Koc:  4.908 

 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 = 4.492 (BCF = 3.106e+004)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      126.8  hours   (5.282 days)
    Half-Life from Model Lake :       1533  hours   (63.89 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.173           751          1000       
   Water     0.849           4.32e+003    1000       
   Soil      45.7            8.64e+003    1000       
   Sediment  53.3            3.89e+004    0          
     Persistence Time: 1.17e+004 hr




                    

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