ChemSpider 2D Image | 3-CARBOXYTHIOXANTHONE 10,10-DIOXIDE | C14H8O5S

3-CARBOXYTHIOXANTHONE 10,10-DIOXIDE

  • Molecular FormulaC14H8O5S
  • Average mass288.275 Da
  • Monoisotopic mass288.009247 Da
  • ChemSpider ID36662

More details:

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

10-oxo-10H-dibenzo[b,e]thiopyran-3-carboxylic acid 5,5-dioxide
257-392-3 [EINECS]
3-CARBOXYTHIOXANTHONE 10,10-DIOXIDE
51762-52-8 [RN]
9H-Thioxanthene-3-carboxylic acid, 9-oxo-, 10,10-dioxide [ACD/Index Name]
9-Oxo-9H-thioxanthen-3-carbonsäure-10,10-dioxid [German] [ACD/IUPAC Name]
9-Oxo-9H-thioxanthene-3-carboxylic acid 10,10-dioxide [ACD/IUPAC Name]
Acide 10,10-dioxyde de 9-oxo-9H-thioxanthène-3-carboxylique [French] [ACD/IUPAC Name]
MFCD00075362 [MDL number]
[51762-52-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D922HIK89Q [DBID]
AIDS040829 [DBID]
AIDS-040829 [DBID]
ChemDiv3_000179 [DBID]
NSC 683527 [DBID]
NSC683527 [DBID]
UNII:D922HIK89Q [DBID]
UNII-D922HIK89Q [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 600.2±54.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±3.0 kJ/mol
    Flash Point: 316.8±31.2 °C
    Index of Refraction: 1.688
    Molar Refractivity: 69.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.67
    ACD/LogD (pH 7.4): -0.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 97 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 72.3±3.0 dyne/cm
    Molar Volume: 181.7±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-010  (Modified Grain method)
    Subcooled liquid VP: 7.44E-008 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):  12.54
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7539 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 :   8.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.834E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -12.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7940
   Biowin2 (Non-Linear Model)     :   0.7078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4068
   Biowin6 (MITI Non-Linear Model):   0.1575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0418
 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):  9.92E-006 Pa (7.44E-008 mm Hg)
  Log Koa (Koawin est  ): 14.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.302 
       Octanol/air (Koa) model:  139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0037 E-12 cm3/molecule-sec
      Half-Life =    10.657 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.83
      Log Koc:  1.642 

 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: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.211E+011  hours   (5.045E+009 days)
    Half-Life from Model Lake : 1.321E+012  hours   (5.504E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       1.23e-006       256          1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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