ChemSpider 2D Image | Thiaxanthone | C13H8OS

Thiaxanthone

  • Molecular FormulaC13H8OS
  • Average mass212.267 Da
  • Monoisotopic mass212.029587 Da
  • ChemSpider ID9873

More details:



Featured data source



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

207-749-4 [EINECS]
492-22-8 [RN]
9H-Thioxanthen-9-on [German] [ACD/IUPAC Name]
9H-Thioxanthen-9-one [ACD/Index Name] [ACD/IUPAC Name]
9H-Thioxanthén-9-one [French] [ACD/IUPAC Name]
9H-Thioxanthene, 9-oxo-
9-Oxothioxanthene
MFCD00005066 [MDL number]
Thiaxanthone
Thioxanthen-9-one
More...

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

EOK1SAC304 [DBID]
89108_FLUKA [DBID]
89110_FLUKA [DBID]
AIDS040816 [DBID]
AIDS-040816 [DBID]
NCI60_020340 [DBID]
NSC 15912 [DBID]
NSC 658181 [DBID]
NSC15912 [DBID]
NSC54677 [DBID]
More...
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      215 °C TCI T2351
      210-213 °C Alfa Aesar
      209 °C Oxford University Chemical Safety Data (No longer updated) More details
      209-210 °C MolMall
      210 °C Jean-Claude Bradley Open Melting Point Dataset 12948
      209 °C Jean-Claude Bradley Open Melting Point Dataset 15554, 19804
      211 °C Jean-Claude Bradley Open Melting Point Dataset 28597
      212 °C Jean-Claude Bradley Open Melting Point Dataset 8541
      210-213 °C Alfa Aesar B23764
      216-218 °C Alfa Aesar B23764
      209-210 °C MolMall 13652
      209-210 °C LabNetwork LN00222372
    • Experimental Boiling Point:

      371-373 deg C / 715 mm (374.6084-376.6186 °C / 760 mmHg) Alfa Aesar
      371-373 °C / 715 mm (374.6084-376.6186 °C / 760 mmHg) Alfa Aesar B23764
      375.1 °C Chemenu CM181940
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      slightly yellow crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B23764
      Irritant SynQuest 6H17-1-05
      Treat as potentially harmful. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1926 (estimated with error: 89) NIST Spectra mainlib_230899, replib_52485
    • Retention Index (Lee):

      346.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: XX C ^ X C/min -> 170 C ^ 40 C/min -> 300 C (5 min); Check the values XX and X (bad xerox copy); CAS no: 492228; Active phase: BP-5; Data type: Lee RI; Authors: Kelly, G.W.; Bartle, K.D.; Clifford, A.A.; Robinson, R.E., Application of coupled LC-GC to the analysis of the polar fraction of diesel particulate matter, J. Hi. Res. Chromatogr., 15, 1992, 526-530.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2049 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 20 0C/min -> 160 0C ^ 5 0C/min -> 210 0C ^ 10 0C/min -> 300 0C; CAS no: 492228; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Oda, J.; Yasuhara, A.; Matsunaga, K.; Saito, Y., Identification of polycyclic aromatic hydrocarbons of the particulate accumulated in the tunnel duct of freeway and generation of their oxygenated derivatives, Jpn. J. Toxicol. Environ. Health, 44(5), 1998, 334-351.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 375.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 203.8±5.3 °C
Index of Refraction: 1.692
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 541.60
ACD/KOC (pH 5.5): 3150.43
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 541.60
ACD/KOC (pH 7.4): 3150.43
Polar Surface Area: 42 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 162.0±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) =  4.08
    Log Kow (Exper. database match) =  3.99
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-007  (Modified Grain method)
    MP  (exp database):  209 deg C
    BP  (exp database):  373 deg C
    Subcooled liquid VP: 3.73E-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):  1.148
       log Kow used: 3.99 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (exp database)
  Log Kaw used:  -5.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6533
   Biowin2 (Non-Linear Model)     :   0.3873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2641
   Biowin6 (MITI Non-Linear Model):   0.1409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3192
 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):  0.00497 Pa (3.73E-005 mm Hg)
  Log Koa (Koawin est  ): 9.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000603 
       Octanol/air (Koa) model:  0.00114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0213 
       Mackay model           :  0.046 
       Octanol/air (Koa) model:  0.0836 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9187 E-12 cm3/molecule-sec
      Half-Life =     0.467 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1947
      Log Koc:  3.289 

 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 = 1.532 (BCF = 34.06)
       log Kow used: 3.99 (expkow database)

 Volatilization from Water:
    Henry LC:  5.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.66E+004  hours   (691.5 days)
    Half-Life from Model Lake : 1.812E+005  hours   (7549 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.201           11.2         1000       
   Water     13.9            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  3.2             8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

Click to predict properties on the Chemicalize site