ChemSpider 2D Image | N'-[(1E,2Z)-2-Bromo-3-phenyl-2-propen-1-ylidene]isonicotinohydrazide | C15H12BrN3O

N'-[(1E,2Z)-2-Bromo-3-phenyl-2-propen-1-ylidene]isonicotinohydrazide

  • Molecular FormulaC15H12BrN3O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5271739
  • Double-bond stereo - Double-bond stereo


More details:






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

4-Pyridinecarboxylic acid, 2-[(1E,2Z)-2-bromo-3-phenyl-2-propen-1-ylidene]hydrazide [ACD/Index Name]
N'-[(1E,2Z)-2-Brom-3-phenyl-2-propen-1-yliden]isonicotinohydrazid [German] [ACD/IUPAC Name]
N'-[(1E,2Z)-2-Bromo-3-phenyl-2-propen-1-ylidene]isonicotinohydrazide [ACD/IUPAC Name]
N'-[(1E,2Z)-2-Bromo-3-phényl-2-propén-1-ylidène]isonicotinohydrazide [French] [ACD/IUPAC Name]
N'-[(1E,2Z)-2-Bromo-3-phenylprop-2-en-1-ylidene]isonicotinohydrazide
24247-54-9 [RN]
Isonicotinic acid (2-bromo-3-phenyl-allylidene)-hydrazide
N-((3Z,1E)-3-bromo-4-phenyl-1-azabuta-1,3-dienyl)-4-pyridylcarboxamide
N'-[(1E,2Z)-2-bromo-3-phenylprop-2-en-1-ylidene]pyridine-4-carbohydrazide
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]pyridine-4-carboxamide

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

    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) =  2.75
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  473.56  (Adapted Stein & Brown method)
        Melting Pt (deg C):  200.25  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.8E-009  (Modified Grain method)
        Subcooled liquid VP: 1.27E-007 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):  36.29
           log Kow used: 2.75 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1796.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Vinyl/Allyl Halides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.08E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.155E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.75  (KowWin est)
      Log Kaw used:  -11.430  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.180
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5177
       Biowin2 (Non-Linear Model)     :   0.0026
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3063  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3929  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1774
       Biowin6 (MITI Non-Linear Model):   0.0009
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9562
     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):  1.69E-005 Pa (1.27E-007 mm Hg)
      Log Koa (Koawin est  ): 14.180
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.177 
           Octanol/air (Koa) model:  37.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.865 
           Mackay model           :  0.934 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  32.2044 E-12 cm3/molecule-sec
          Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.986 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.911000 E-17 cm3/molecule-sec
          Half-Life =     0.600 Days (at 7E11 mol/cm3)
          Half-Life =     14.392 Hrs
       Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.072E+004
          Log Koc:  4.610 
    
     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 = 1.420 (BCF = 26.3)
           log Kow used: 2.75 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.172E+010  hours   (4.882E+008 days)
        Half-Life from Model Lake : 1.278E+011  hours   (5.326E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.05  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.94  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       7.35e-006       5.13         1000       
       Water     14.1            900          1000       
       Soil      85.7            1.8e+003     1000       
       Sediment  0.187           8.1e+003     0          
         Persistence Time: 1.73e+003 hr
    
    
    
    
                        

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