ChemSpider 2D Image | Indirubin | C16H10N2O2

Indirubin

  • Molecular FormulaC16H10N2O2
  • Average mass262.263 Da
  • Monoisotopic mass262.074219 Da
  • ChemSpider ID4477010
  • Double-bond stereo - Double-bond stereo


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(2'Z)-Indirubin
(3Z)-3-(3-Oxo-1,3-dihydro-2H-indol-2-yliden)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3Z)-3-(3-Oxo-1,3-dihydro-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3Z)-3-(3-Oxo-1,3-dihydro-2H-indol-2-ylidène)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
(Z)-1',2'-dihydro-1H,3H-[2,3'-biindolylidene]-2',3-dione
[δ2,3'-Biindoline]-2',3-dione (7CI,8CI)
2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-, (3Z)- [ACD/Index Name]
3-(1,3-Dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one
479-41-4 [RN]
906748-38-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C.I. 73200 [DBID]
NSC 105327 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 496.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 207.0±28.9 °C
    Index of Refraction: 1.709
    Molar Refractivity: 72.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.39
    ACD/KOC (pH 5.5): 473.80
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.38
    ACD/KOC (pH 7.4): 473.67
    Polar Surface Area: 58 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 63.4±3.0 dyne/cm
    Molar Volume: 185.0±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) =  2.38
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  494.50  (Adapted Stein & Brown method)
        Melting Pt (deg C):  210.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.1E-010  (Modified Grain method)
        Subcooled liquid VP: 3.78E-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):  188
           log Kow used: 2.38 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  50.083 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.96E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.526E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.38  (KowWin est)
      Log Kaw used:  -13.613  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.993
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6059
       Biowin2 (Non-Linear Model)     :   0.4051
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4079  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5442  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0843
       Biowin6 (MITI Non-Linear Model):   0.0268
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1649
     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):  5.04E-006 Pa (3.78E-008 mm Hg)
      Log Koa (Koawin est  ): 15.993
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.595 
           Octanol/air (Koa) model:  2.42E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.956 
           Mackay model           :  0.979 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  87.0767 E-12 cm3/molecule-sec
          Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.474 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  707.5
          Log Koc:  2.850 
    
     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 = 0.291 (BCF = 1.956)
           log Kow used: 2.38 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.591E+012  hours   (6.629E+010 days)
        Half-Life from Model Lake : 1.736E+013  hours   (7.231E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.80  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.70  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       1.7e-007        2.41         1000       
       Water     17.3            900          1000       
       Soil      82.6            1.8e+003     1000       
       Sediment  0.115           8.1e+003     0          
         Persistence Time: 1.6e+003 hr
    
    
    
    
                        

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