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ChemSpider 2D Image | Thionin | C8H8S

Thionin

  • Molecular FormulaC8H8S
  • Average mass136.214 Da
  • Monoisotopic mass136.034668 Da
  • ChemSpider ID10605791
  • Double-bond stereo - Double-bond stereo


More details:






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

Thionin [Wiki]
(2Z,4Z,6Z,8Z)-Thionin [German] [ACD/IUPAC Name]
(2Z,4Z,6Z,8Z)-Thionine [ACD/IUPAC Name]
(2Z,4Z,6Z,8Z)-Thionine [French] [ACD/IUPAC Name]
Thionin, (2Z,4Z,6Z,8Z)- [ACD/Index Name]
Thionine [Wiki]
209-470-3 [EINECS]
581-64-6 [RN]
  • Miscellaneous

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

Density: 1.0±0.1 g/cm3
Boiling Point: 271.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 86.0±4.9 °C
Index of Refraction: 1.479
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 28 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 138.5±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.203  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  161.3
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  306.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.256E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -0.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8982  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3564
   Biowin6 (MITI Non-Linear Model):   0.2353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2479
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6967
     BioHC Half-Life (days)     :   4.9734

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  24.9 Pa (0.187 mm Hg)
  Log Koa (Koawin est  ): 3.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-007 
       Octanol/air (Koa) model:  1.93E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.35E-006 
       Mackay model           :  9.63E-006 
       Octanol/air (Koa) model:  1.54E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1750 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.160000 E-17 cm3/molecule-sec
      Half-Life =     0.988 Days (at 7E11 mol/cm3)
      Half-Life =     23.710 Hrs
   Fraction sorbed to airborne particulates (phi): 6.99E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1038
      Log Koc:  3.016 

 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 = 1.762 (BCF = 57.85)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.00494 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.329  hours
    Half-Life from Model Lake :      112.4  hours   (4.682 days)

 Removal In Wastewater Treatment:
    Total removal:              67.58  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     5.12  percent
    Total to Air:               62.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.541           1.22         1000       
   Water     29.5            360          1000       
   Soil      69.3            720          1000       
   Sediment  0.721           3.24e+003    0          
     Persistence Time: 214 hr




                    

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