ChemSpider 2D Image | N'-[(E)-4-Pyridinylmethylene]acetohydrazide | C8H9N3O

N'-[(E)-4-Pyridinylmethylene]acetohydrazide

  • Molecular FormulaC8H9N3O
  • Average mass163.177 Da
  • Monoisotopic mass163.074554 Da
  • ChemSpider ID7960929

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetic acid, 2-[(1E)-4-pyridinylmethylene]hydrazide [ACD/Index Name]
N'-[(E)-4-Pyridinylmethylen]acetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-4-Pyridinylmethylene]acetohydrazide [ACD/IUPAC Name]
N'-[(E)-4-Pyridinylméthylène]acétohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-Pyridin-4-ylmethylene]acetohydrazide
101257-93-6 [RN]
Acetic acid pyridin-4-ylmethylene-hydrazide
MFCD00770536
N-((1E)-2-(4-pyridyl)-1-azavinyl)acetamide
N'-[(E)-(pyridin-4-yl)methylidene]acetohydrazide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    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: 0.65
    ACD/LogD (pH 5.5): 0.44
    ACD/BCF (pH 5.5): 1.28
    ACD/KOC (pH 5.5): 41.44
    ACD/LogD (pH 7.4): 0.45
    ACD/BCF (pH 7.4): 1.28
    ACD/KOC (pH 7.4): 41.66
    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

    Click to predict properties on the Chemicalize site


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