ChemSpider 2D Image | Thiaxanthene | C13H10S


  • Molecular FormulaC13H10S
  • Average mass198.283 Da
  • Monoisotopic mass198.050323 Da
  • ChemSpider ID60819

More details:

Featured data source

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

205-972-1 [EINECS]
261-31-4 [RN]
9H-Thioxanthen [German] [ACD/IUPAC Name]
9H-Thioxanthene [ACD/Index Name] [ACD/IUPAC Name]
9H-Thioxanthène [French] [ACD/IUPAC Name]
Diphenylenemethane Sulfide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 323.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 146.3±19.0 °C
Index of Refraction: 1.672
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1279.31
ACD/KOC (pH 5.5): 5828.69
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1279.31
ACD/KOC (pH 7.4): 5828.69
Polar Surface Area: 25 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 165.5±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) =  4.55
    Log Kow (Exper. database match) =  3.86
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-005  (Modified Grain method)
    MP  (exp database):  128.5 deg C
    BP  (exp database):  341 deg C
    Subcooled liquid VP: 0.000216 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):  1.751
       log Kow used: 3.86 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.965E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (exp database)
  Log Kaw used:  -3.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7078
   Biowin2 (Non-Linear Model)     :   0.6836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1323
   Biowin6 (MITI Non-Linear Model):   0.0861
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0491
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4400
     BioHC Half-Life (days)     :  27.5445

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0288 Pa (0.000216 mm Hg)
  Log Koa (Koawin est  ): 7.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  3.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00375 
       Mackay model           :  0.00826 
       Octanol/air (Koa) model:  0.000274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5642 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.04E+004
      Log Koc:  4.310 

 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 = 2.272 (BCF = 187.2)
       log Kow used: 3.86 (expkow database)

 Volatilization from Water:
    Henry LC:  1.27E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      66.35  hours   (2.765 days)
    Half-Life from Model Lake :      841.9  hours   (35.08 days)

 Removal In Wastewater Treatment:
    Total removal:              24.57  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.76  percent
    Total to Air:                0.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.346           8.13         1000       
   Water     16.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  2.81            8.1e+003     0          
     Persistence Time: 1.07e+003 hr


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