ChemSpider 2D Image | N'-[(E)-2-Pyridinylmethylene]acetohydrazide | C8H9N3O

N'-[(E)-2-Pyridinylmethylene]acetohydrazide

  • Molecular FormulaC8H9N3O
  • Average mass163.177 Da
  • Monoisotopic mass163.074554 Da
  • ChemSpider ID7942531
  • Double-bond stereo - Double-bond stereo


More details:






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

Acetic acid, 2-[(1E)-2-pyridinylmethylene]hydrazide [ACD/Index Name]
N'-[(E)-2-Pyridinylmethylen]acetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-2-Pyridinylmethylene]acetohydrazide [ACD/IUPAC Name]
N'-[(E)-2-Pyridinylméthylène]acétohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-Pyridin-2-ylmethylene]acetohydrazide
84888-98-2 [RN]
Acetic acid pyridin-2-ylmethylene-hydrazide
MFCD00770538
N-((1E)-2-(2-pyridyl)-1-azavinyl)acetamide
N'-[(E)-pyridin-2-ylmethylidene]acetohydrazide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.565
    Molar Refractivity: 46.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): 0.52
    ACD/BCF (pH 5.5): 1.46
    ACD/KOC (pH 5.5): 45.55
    ACD/LogD (pH 7.4): 0.52
    ACD/BCF (pH 7.4): 1.46
    ACD/KOC (pH 7.4): 45.57
    Polar Surface Area: 54 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 42.5±7.0 dyne/cm
    Molar Volume: 143.3±7.0 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) =  -0.31
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  339.62  (Adapted Stein & Brown method)
        Melting Pt (deg C):  117.46  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.82E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000232 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):  1.184e+005
           log Kow used: -0.31 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.16E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.114E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.31  (KowWin est)
      Log Kaw used:  -9.889  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.579
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5153
       Biowin2 (Non-Linear Model)     :   0.2796
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6244  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5936  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2167
       Biowin6 (MITI Non-Linear Model):   0.1321
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0489
     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):  0.0309 Pa (0.000232 mm Hg)
      Log Koa (Koawin est  ): 9.579
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.7E-005 
           Octanol/air (Koa) model:  0.000931 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00349 
           Mackay model           :  0.0077 
           Octanol/air (Koa) model:  0.0693 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   8.4198 E-12 cm3/molecule-sec
          Half-Life =     1.270 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    15.244 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00559 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  775.7
          Log Koc:  2.890 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: -0.31 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.367E+008  hours   (9.862E+006 days)
        Half-Life from Model Lake : 2.582E+009  hours   (1.076E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       4.43e-005       30.5         1000       
       Water     46.1            900          1000       
       Soil      53.8            1.8e+003     1000       
       Sediment  0.0889          8.1e+003     0          
         Persistence Time: 977 hr
    
    
    
    
                        

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