ChemSpider 2D Image | N'-[(3Z)-5-Bromo-2-oxo-1-(2-propyn-1-yl)-1,2-dihydro-3H-indol-3-ylidene]-2-[(4-methylphenyl)amino]acetohydrazide | C20H17BrN4O2

N'-[(3Z)-5-Bromo-2-oxo-1-(2-propyn-1-yl)-1,2-dihydro-3H-indol-3-ylidene]-2-[(4-methylphenyl)amino]acetohydrazide

  • Molecular FormulaC20H17BrN4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5274448

  • Double-bond stereo - Double-bond stereo

More details:

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

N'-[(3Z)-5-Brom-2-oxo-1-(2-propin-1-yl)-1,2-dihydro-3H-indol-3-yliden]-2-[(4-methylphenyl)amino]acetohydrazid [German] [ACD/IUPAC Name]
N'-[(3Z)-5-Bromo-2-oxo-1-(2-propyn-1-yl)-1,2-dihydro-3H-indol-3-ylidene]-2-[(4-methylphenyl)amino]acetohydrazide [ACD/IUPAC Name]
N'-[(3Z)-5-Bromo-2-oxo-1-(2-propyn-1-yl)-1,2-dihydro-3H-indol-3-ylidène]-2-[(4-méthylphényl)amino]acétohydrazide [French] [ACD/IUPAC Name]
N'-[(3Z)-5-bromo-2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydro-3H-indol-3-ylidene]-2-[(4-methylphenyl)amino]acetohydrazide (non-preferred name)
443969-24-2 [RN]
N-[(5-BROMO-2-OXO-1-PROP-2-YNYLINDOL-3-YLIDENE)AMINO]-2-(4-METHYLANILINO)ACETAMIDE
N-[(Z)-(5-bromo-2-oxo-1-prop-2-ynylindol-3-ylidene)amino]-2-(4-methylanilino)acetamide

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

ZINC02330405 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-013  (Modified Grain method)
    Subcooled liquid VP: 4.61E-011 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):  10.19
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.875 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.260E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -11.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4658
   Biowin2 (Non-Linear Model)     :   0.0340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8593  (months      )
   Biowin4 (Primary Survey Model) :   3.1092  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2196
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9974
 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):  6.15E-009 Pa (4.61E-011 mm Hg)
  Log Koa (Koawin est  ): 14.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  488 
       Octanol/air (Koa) model:  48.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.5420 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.614 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.635E+004
      Log Koc:  4.883 

 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 = 1.392 (BCF = 24.67)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.866E+010  hours   (7.776E+008 days)
    Half-Life from Model Lake : 2.036E+011  hours   (8.483E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.0107          3.23         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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