ChemSpider 2D Image | 4-Dibenzothiophenecarboxylic acid | C13H8O2S

4-Dibenzothiophenecarboxylic acid

  • Molecular FormulaC13H8O2S
  • Average mass228.266 Da
  • Monoisotopic mass228.024506 Da
  • ChemSpider ID27770

More details:

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

2786-08-5 [RN]
4-Dibenzothiophenecarboxylic acid
Acide dibenzo[b,d]thiophène-4-carboxylique [French] [ACD/IUPAC Name]
Dibenzo[b,d]thiophen-4-carbonsäure [German] [ACD/IUPAC Name]
Dibenzo[b,d]thiophene-4-carboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
Dibenzothiophene-4-carboxylic acid
MFCD00092754 [MDL number]
[2786-08-5] [RN]
05/08/2786
4-Dibenzothiophenecarboxylicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

05.08.2786 [DBID]
AIDS018359 [DBID]
AIDS-018359 [DBID]
BL 5593 [DBID]
BL-5593 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 468.0±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 236.8±21.2 °C
    Index of Refraction: 1.784
    Molar Refractivity: 67.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 10.66
    ACD/KOC (pH 5.5): 48.13
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 1.06
    ACD/KOC (pH 7.4): 4.78
    Polar Surface Area: 66 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 69.0±3.0 dyne/cm
    Molar Volume: 159.7±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-007  (Modified Grain method)
    Subcooled liquid VP: 7.28E-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):  1.295
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.749E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -8.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8157
   Biowin2 (Non-Linear Model)     :   0.8993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7826  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4675
   Biowin6 (MITI Non-Linear Model):   0.3147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4336
 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):  0.000971 Pa (7.28E-006 mm Hg)
  Log Koa (Koawin est  ): 11.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00309 
       Octanol/air (Koa) model:  0.185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.1 
       Mackay model           :  0.198 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8257 E-12 cm3/molecule-sec
      Half-Life =     0.834 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1010
      Log Koc:  3.004 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.021E+006  hours   (1.675E+005 days)
    Half-Life from Model Lake : 4.386E+007  hours   (1.828E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.0043          20           1000       
   Water     15.9            360          1000       
   Soil      82.7            720          1000       
   Sediment  1.4             3.24e+003    0          
     Persistence Time: 790 hr

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