ChemSpider 2D Image | 6,6'-dibromoindigo | C16H8Br2N2O2

6,6'-dibromoindigo

  • Molecular FormulaC16H8Br2N2O2
  • Average mass420.055 Da
  • Monoisotopic mass417.895233 Da
  • ChemSpider ID4590500
  • Double-bond stereo - Double-bond stereo


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6,6'-dibromoindigo [Wiki]
(2E)-6-Brom-2-(6-brom-3-oxo-1,3-dihydro-2H-indol-2-yliden)-1,2-dihydro-3H-indol-3-on [German] [ACD/IUPAC Name]
(2E)-6-Bromo-2-(6-bromo-3-oxo-1,3-dihydro-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one [ACD/IUPAC Name]
(2E)-6-Bromo-2-(6-bromo-3-oxo-1,3-dihydro-2H-indol-2-ylidène)-1,2-dihydro-3H-indol-3-one [French] [ACD/IUPAC Name]
1277170-99-6 [RN]
19201-53-7 [RN]
3H-Indol-3-one, 6-bromo-2-(6-bromo-1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-, (2E)- [ACD/Index Name]
6,6-DIBROMOINDIGO
Tyrian purple [Wiki]
(2E)-6-bromo-2-(6-bromo-3-keto-indolin-2-ylidene)pseudoindoxyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2O3DDL8TAF [DBID]
C.I. 75800 [DBID]
UNII:2O3DDL8TAF [DBID]
UNII-2O3DDL8TAF [DBID]
ZINC04268037 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 486.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 247.7±28.7 °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: 6.13
    ACD/LogD (pH 5.5): 5.28
    ACD/BCF (pH 5.5): 6075.23
    ACD/KOC (pH 5.5): 17777.31
    ACD/LogD (pH 7.4): 5.28
    ACD/BCF (pH 7.4): 6075.23
    ACD/KOC (pH 7.4): 17777.31
    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) =  3.29
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  517.26  (Adapted Stein & Brown method)
        Melting Pt (deg C):  220.66  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.12E-011  (Modified Grain method)
        Subcooled liquid VP: 1E-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):  36.04
           log Kow used: 3.29 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  911.51 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Vinyl/Allyl Ketones
           Vinyl/Allyl Halides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.14E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.245E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.29  (KowWin est)
      Log Kaw used:  -12.677  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.967
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3248
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0084  (months      )
       Biowin4 (Primary Survey Model) :   3.0140  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1197
       Biowin6 (MITI Non-Linear Model):   0.0003
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1960
     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):  1.33E-006 Pa (1E-008 mm Hg)
      Log Koa (Koawin est  ): 15.967
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.25 
           Octanol/air (Koa) model:  2.28E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.988 
           Mackay model           :  0.994 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 144.7116 E-12 cm3/molecule-sec
          Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.887 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.463400 E-17 cm3/molecule-sec
          Half-Life =     2.473 Days (at 7E11 mol/cm3)
          Half-Life =     59.353 Hrs
       Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  232.6
          Log Koc:  2.367 
    
     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 = 0.996 (BCF = 9.905)
           log Kow used: 3.29 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.335E+011  hours   (9.727E+009 days)
        Half-Life from Model Lake : 2.547E+012  hours   (1.061E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               9.07  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     8.91  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       3.27e-006       1.72         1000       
       Water     9.66            1.44e+003    1000       
       Soil      89.8            2.88e+003    1000       
       Sediment  0.491           1.3e+004     0          
         Persistence Time: 2.78e+003 hr
    
    
    
    
                        

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