ChemSpider 2D Image | Dibenzothiophene 5-oxide | C12H8OS

Dibenzothiophene 5-oxide

  • Molecular FormulaC12H8OS
  • Average mass200.256 Da
  • Monoisotopic mass200.029587 Da
  • ChemSpider ID13296

More details:

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

1013-23-6 [RN]
5-Oxyde de dibenzo[b,d]thiophène [French] [ACD/IUPAC Name]
8??-thiatricyclo[7.4.0.0²,?]trideca-1(13),2,4,6,9,11-hexaen-8-one
Dibenzo[b,d]thiophen-5-oxid [German] [ACD/IUPAC Name]
Dibenzo[b,d]thiophene 5-oxide [ACD/IUPAC Name]
Dibenzo[b,d]thiophene, 5-oxide [ACD/Index Name]
Dibenzothiophene 5-oxide
Dibenzothiophene sulfoxide
[1013-23-6] [RN]
1013-23-6?
More...

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

AIDS134531 [DBID]
AIDS-134531 [DBID]
c0057 [DBID]
CCRIS 4693 [DBID]
NSC 170577 [DBID]
NSC170577 [DBID]
NSC633010 [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: 400.8±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 196.2±19.6 °C
Index of Refraction: 1.762
Molar Refractivity: 58.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 47.98
ACD/KOC (pH 5.5): 555.80
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 47.98
ACD/KOC (pH 7.4): 555.80
Polar Surface Area: 36 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 76.0±5.0 dyne/cm
Molar Volume: 141.4±5.0 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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.54E-006  (Modified Grain method)
    Subcooled liquid VP: 7.27E-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):  58.14
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.870E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -7.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6522
   Biowin2 (Non-Linear Model)     :   0.5412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7566  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1821
   Biowin6 (MITI Non-Linear Model):   0.0916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.00969 Pa (7.27E-005 mm Hg)
  Log Koa (Koawin est  ): 9.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000309 
       Octanol/air (Koa) model:  0.00102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  0.0757 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.4484 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2399
      Log Koc:  3.380 

 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 = 0.892 (BCF = 7.791)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.201E+006  hours   (5.003E+004 days)
    Half-Life from Model Lake :  1.31E+007  hours   (5.458E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.0129          4.18         1000       
   Water     22.3            360          1000       
   Soil      77.6            720          1000       
   Sediment  0.0851          3.24e+003    0          
     Persistence Time: 703 hr

Click to predict properties on the Chemicalize site


Advertisement