ChemSpider 2D Image | Dibenzo[b,d]thiophene-2-carbaldehyde | C13H8OS

Dibenzo[b,d]thiophene-2-carbaldehyde

  • Molecular FormulaC13H8OS
  • Average mass212.267 Da
  • Monoisotopic mass212.029587 Da
  • ChemSpider ID556649

More details:

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

Dibenzo[b,d]thiophen-2-carbaldehyd [German] [ACD/IUPAC Name]
Dibenzo[b,d]thiophene-2-carbaldehyde [ACD/IUPAC Name]
Dibenzo[b,d]thiophène-2-carbaldéhyde [French] [ACD/IUPAC Name]
Dibenzo[b,d]thiophene-2-carboxaldehyde [ACD/Index Name]
[22099-23-6] [RN]
22099-23-6 [RN]
2-Dibenzothiophenecarboxaldehyde
8-thiatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbaldehyde
8-thiatricyclo[7.4.0.0²,?]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbaldehyde
dibenzothiophene-2-carbaldehyde
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 403.6±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 197.9±21.2 °C
    Index of Refraction: 1.787
    Molar Refractivity: 67.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 656.35
    ACD/KOC (pH 5.5): 3615.00
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 656.35
    ACD/KOC (pH 7.4): 3615.00
    Polar Surface Area: 45 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 60.6±3.0 dyne/cm
    Molar Volume: 158.8±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-006  (Modified Grain method)
    Subcooled liquid VP: 7.25E-005 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):  1.109
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.917E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -5.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9311
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7524  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5496
   Biowin6 (MITI Non-Linear Model):   0.4956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2906
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00967 Pa (7.25E-005 mm Hg)
  Log Koa (Koawin est  ): 9.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00031 
       Octanol/air (Koa) model:  0.00225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  0.152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8158 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2230
      Log Koc:  3.348 

 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 = 2.386 (BCF = 243.2)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.125E+004  hours   (1302 days)
    Half-Life from Model Lake :  3.41E+005  hours   (1.421E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.289           8.91         1000       
   Water     18.6            360          1000       
   Soil      78.7            720          1000       
   Sediment  2.42            3.24e+003    0          
     Persistence Time: 641 hr

    Click to predict properties on the Chemicalize site


    Advertisement