ChemSpider 2D Image | Thioindigo | C16H8O2S2

Thioindigo

  • Molecular FormulaC16H8O2S2
  • Average mass296.363 Da
  • Monoisotopic mass295.996582 Da
  • ChemSpider ID4527286

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(3-Oxo-1-benzothiophen-2(3H)-yliden)-1-benzothiophen-3(2H)-on [German] [ACD/IUPAC Name]
(2E)-2-(3-Oxo-1-benzothiophen-2(3H)-ylidene)-1-benzothiophen-3(2H)-one [ACD/IUPAC Name]
(2E)-2-(3-Oxo-1-benzothiophén-2(3H)-ylidène)-1-benzothiophén-3(2H)-one [French] [ACD/IUPAC Name]
2-(3-Oxobenzo(b)thien-2(3H)-ylidene)benzo(b)thiophene-3(2H)-one
Benzo(b)thiophen-3(2H)-one, 2-(3-oxobenzo(b)thien-2(3H)-ylidene)-
Benzo[b]thiophen-3(2H)-one, 2-(3-oxobenzo[b]thien-2(3H)-ylidene)- [ACD/Index Name]
Benzo[b]thiophen-3(2H)-one, 2-(3-oxobenzo[b]thien-2(3H)-ylidene)-, (2E)- [ACD/Index Name]
Thioindigo
(2E)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
[522-75-8] [RN]
More...

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

C.I. 73300 [DBID]
ZINC04644735 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 409.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 177.0±18.8 °C
Index of Refraction: 1.797
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 382.19
ACD/KOC (pH 5.5): 2454.70
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 382.19
ACD/KOC (pH 7.4): 2454.70
Polar Surface Area: 85 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 78.0±3.0 dyne/cm
Molar Volume: 191.9±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-011  (Modified Grain method)
    MP  (exp database):  359 deg C
    Subcooled liquid VP: 3.35E-007 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):  12.42
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30902 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.557E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -10.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6201
   Biowin2 (Non-Linear Model)     :   0.1086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1317
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7111
 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):  4.47E-005 Pa (3.35E-007 mm Hg)
  Log Koa (Koawin est  ): 14.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0672 
       Octanol/air (Koa) model:  44.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.708 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3937 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.527 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.776 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2063
      Log Koc:  3.314 

 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 = 1.179 (BCF = 15.12)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.21E+009  hours   (9.21E+007 days)
    Half-Life from Model Lake : 2.411E+010  hours   (1.005E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.00135         6.75         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.902           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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