Found 1 result

Search term: IKJFYINYNJYDTA (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Dibenzothiophene sulfone | C12H8O2S

Dibenzothiophene sulfone

  • Molecular FormulaC12H8O2S
  • Average mass216.256 Da
  • Monoisotopic mass216.024506 Da
  • ChemSpider ID13306

More details:

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

1016-05-3 [RN]
213-805-9 [EINECS]
5,5-Dioxyde de dibenzo[b,d]thiophène [French] [ACD/IUPAC Name]
8??-thiatricyclo[7.4.0.0²,?]trideca-1(13),2,4,6,9,11-hexaene-8,8-dione
Dibenzo[b,d]thiophen-5,5-dioxid [German] [ACD/IUPAC Name]
Dibenzo[b,d]thiophene 5,5-dioxide [ACD/IUPAC Name]
Dibenzo[b,d]thiophene, 5,5-dioxide [ACD/Index Name]
Dibenzothiophene sulfone
dibenzothiophene-5,5-dioxide
dibenzothiophene-S,S-dioxide
More...

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

AI3-03709 [DBID]
AIDS132909 [DBID]
AIDS-132909 [DBID]
c0058 [DBID]
CCRIS 4693 [DBID]
ChemDiv1_024727 [DBID]
D32407_ALDRICH [DBID]
NSC406519 [DBID]
NSC627707 [DBID]
ZINC00404348 [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: 422.2±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 275.7±12.2 °C
Index of Refraction: 1.675
Molar Refractivity: 58.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.38
ACD/KOC (pH 5.5): 599.91
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.38
ACD/KOC (pH 7.4): 599.91
Polar Surface Area: 43 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 154.9±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-006  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  16.61
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6459 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.144E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -5.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6446
   Biowin2 (Non-Linear Model)     :   0.4845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7213  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1345
   Biowin6 (MITI Non-Linear Model):   0.0597
 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):  0.00617 Pa (4.63E-005 mm Hg)
  Log Koa (Koawin est  ): 8.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000486 
       Octanol/air (Koa) model:  2.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0173 
       Mackay model           :  0.0374 
       Octanol/air (Koa) model:  0.00224 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4484 E-12 cm3/molecule-sec
      Half-Life =     7.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    88.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0273 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2903
      Log Koc:  3.463 

 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 = 1.307 (BCF = 20.3)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9909  hours   (412.9 days)
    Half-Life from Model Lake : 1.082E+005  hours   (4509 days)

 Removal In Wastewater Treatment:
    Total removal:               3.46  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.533           177          1000       
   Water     16.6            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.167           8.1e+003     0          
     Persistence Time: 1.46e+003 hr

Click to predict properties on the Chemicalize site


Advertisement