ChemSpider 2D Image | MFCD01112305 | C16H8Br2N2O2

MFCD01112305

  • Molecular FormulaC16H8Br2N2O2
  • Average mass420.055 Da
  • Monoisotopic mass417.895233 Da
  • ChemSpider ID4645021

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-5-Brom-2-(5-brom-3-oxo-1,3-dihydro-2H-indol-2-yliden)-1,2-dihydro-3H-indol-3-on [German] [ACD/IUPAC Name]
(2Z)-5-Bromo-2-(5-bromo-3-oxo-1,3-dihydro-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one [ACD/IUPAC Name]
(2Z)-5-Bromo-2-(5-bromo-3-oxo-1,3-dihydro-2H-indol-2-ylidène)-1,2-dihydro-3H-indol-3-one [French] [ACD/IUPAC Name]
3H-Indol-3-one, 5-bromo-2-(5-bromo-1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-, (2Z)- [ACD/Index Name]
5,5'-DIBROMOINDIGO
MFCD01112305
(2Z)-5-bromo-2-(5-bromo-3-oxo-1H-indol-2-ylidene)-1H-indol-3-one
5-Bromo-2-(5-bromo-1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one
84-40-2 [RN]
AC1NWH4W
More...

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

ZINC04268066 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 492.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.3±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: 6.05
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3366.63
    ACD/KOC (pH 5.5): 11650.94
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3366.63
    ACD/KOC (pH 7.4): 11650.94
    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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-011  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.152
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0441 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 :   7.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.531E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -12.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1270
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6840  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6735  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2346
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0759
 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):  1.55E-006 Pa (1.16E-008 mm Hg)
  Log Koa (Koawin est  ): 17.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94 
       Octanol/air (Koa) model:  5.86E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1420 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.729 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  510.3
      Log Koc:  2.708 

 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 = 2.228 (BCF = 169.2)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.509E+011  hours   (6.289E+009 days)
    Half-Life from Model Lake : 1.647E+012  hours   (6.861E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       1.31e-006       8.92         1000       
   Water     3.08            4.32e+003    1000       
   Soil      85.2            8.64e+003    1000       
   Sediment  11.7            3.89e+004    0          
     Persistence Time: 9.21e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement