ChemSpider 2D Image | (3Z)-6-Bromo-3-(6-bromo-3-oxo-1,3-dihydro-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one | C16H8Br2N2O2

(3Z)-6-Bromo-3-(6-bromo-3-oxo-1,3-dihydro-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC16H8Br2N2O2
  • Average mass420.055 Da
  • Monoisotopic mass417.895233 Da
  • ChemSpider ID4645691
  • Double-bond stereo - Double-bond stereo


More details:






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

(3Z)-6-Brom-3-(6-brom-3-oxo-1,3-dihydro-2H-indol-2-yliden)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3Z)-6-Bromo-3-(6-bromo-3-oxo-1,3-dihydro-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3Z)-6-Bromo-3-(6-bromo-3-oxo-1,3-dihydro-2H-indol-2-ylidène)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
(Z)-6,6'-Dibromo-1H,1'H-[2,3']biindolylidene-3,2'-dione
2H-Indol-2-one, 6-bromo-3-(6-bromo-1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-, (3Z)- [ACD/Index Name]
6,6'-Dibromoindirubin
(3Z)-6-bromo-3-(6-bromo-3-oxo-1H-indol-2-ylidene)-1H-indol-2-one
667463-97-0 [RN]
AC1NWILL
AKOS004909565
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04293428 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 559.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.4±30.1 °C
    Index of Refraction: 1.739
    Molar Refractivity: 87.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 1329.05
    ACD/KOC (pH 5.5): 5989.97
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1325.65
    ACD/KOC (pH 7.4): 5974.67
    Polar Surface Area: 58 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 68.0±3.0 dyne/cm
    Molar Volume: 217.4±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) =  3.28
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  558.40  (Adapted Stein & Brown method)
        Melting Pt (deg C):  239.88  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.21E-012  (Modified Grain method)
        Subcooled liquid VP: 8.85E-010 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):  3.646
           log Kow used: 3.28 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  404.39 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
           Vinyl/Allyl Halides
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.48E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.382E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.28  (KowWin est)
      Log Kaw used:  -13.577  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.857
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3743
       Biowin2 (Non-Linear Model)     :   0.0002
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9522  (months      )
       Biowin4 (Primary Survey Model) :   3.1984  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1441
       Biowin6 (MITI Non-Linear Model):   0.0004
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5493
     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):  1.18E-007 Pa (8.85E-010 mm Hg)
      Log Koa (Koawin est  ): 16.857
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  25.4 
           Octanol/air (Koa) model:  1.77E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  75.1499 E-12 cm3/molecule-sec
          Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.708 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.923400 E-17 cm3/molecule-sec
          Half-Life =     1.241 Days (at 7E11 mol/cm3)
          Half-Life =     29.786 Hrs
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  845.8
          Log Koc:  2.927 
    
     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 = 0.984 (BCF = 9.641)
           log Kow used: 3.28 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.852E+012  hours   (7.716E+010 days)
        Half-Life from Model Lake :  2.02E+013  hours   (8.417E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.91  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     8.76  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       5.1e-006        3.06         1000       
       Water     9.69            1.44e+003    1000       
       Soil      89.8            2.88e+003    1000       
       Sediment  0.48            1.3e+004     0          
         Persistence Time: 2.78e+003 hr
    
    
    
    
                        

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