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ChemSpider 2D Image | (3Z)-3-(6-Bromo-3-oxo-1,3-dihydro-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one | C16H9BrN2O2

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

  • Molecular FormulaC16H9BrN2O2
  • Average mass341.159 Da
  • Monoisotopic mass339.984741 Da
  • ChemSpider ID5021283

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-(6-Brom-3-oxo-1,3-dihydro-2H-indol-2-yliden)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3Z)-3-(6-Bromo-3-oxo-1,3-dihydro-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3Z)-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-Bromo-1H,1'H-[2,3']biindolylidene-3,2'-dione
2H-Indol-2-one, 3-(6-bromo-1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-, (3Z)- [ACD/Index Name]
6-Bromoindirubin
6'-bromoindirubin

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

Density: 1.7±0.1 g/cm3
Boiling Point: 537.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.0±30.1 °C
Index of Refraction: 1.725
Molar Refractivity: 79.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 255.50
ACD/KOC (pH 5.5): 1840.01
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 255.46
ACD/KOC (pH 7.4): 1839.66
Polar Surface Area: 58 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 201.2±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-011  (Modified Grain method)
    Subcooled liquid VP: 5.43E-009 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):  35.23
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1998.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.906E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -14.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9098
   Biowin2 (Non-Linear Model)     :   0.0506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4219  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1230
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1896
 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):  7.24E-007 Pa (5.43E-009 mm Hg)
  Log Koa (Koawin est  ): 16.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14 
       Octanol/air (Koa) model:  1.91E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.5714 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.785 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.388400 E-17 cm3/molecule-sec
      Half-Life =     0.480 Days (at 7E11 mol/cm3)
      Half-Life =     11.516 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  522.2
      Log Koc:  2.718 

 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 = 1.372 (BCF = 23.57)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.022E+012  hours   (2.926E+011 days)
    Half-Life from Model Lake : 7.661E+013  hours   (3.192E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       3e-007          1.38         1000       
   Water     14.5            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.171           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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