ChemSpider 2D Image | N-[4-(Cyanomethyl)phenyl]-2-oxo-2-{(2E)-2-[1-(4-pyridinyl)ethylidene]hydrazino}acetamide | C17H15N5O2

N-[4-(Cyanomethyl)phenyl]-2-oxo-2-{(2E)-2-[1-(4-pyridinyl)ethylidene]hydrazino}acetamide

  • Molecular FormulaC17H15N5O2
  • Average mass321.333 Da
  • Monoisotopic mass321.122589 Da
  • ChemSpider ID7952361

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetic acid, 2-[[4-(cyanomethyl)phenyl]amino]-2-oxo-, 2-[(1E)-1-(4-pyridinyl)ethylidene]hydrazide [ACD/Index Name]
N-[4-(Cyanmethyl)phenyl]-2-oxo-2-{(2E)-2-[1-(4-pyridinyl)ethyliden]hydrazino}acetamid [German] [ACD/IUPAC Name]
N-[4-(Cyanomethyl)phenyl]-2-oxo-2-{(2E)-2-[1-(4-pyridinyl)ethylidene]hydrazino}acetamide [ACD/IUPAC Name]
N-[4-(Cyanométhyl)phényl]-2-oxo-2-{(2E)-2-[1-(4-pyridinyl)éthylidène]hydrazino}acétamide [French] [ACD/IUPAC Name]
844862-65-3 [RN]
N-[4-(cyanomethyl)phenyl]-2-oxo-2-{(2E)-2-[1-(pyridin-4-yl)ethylidene]hydrazinyl}acetamide
N-[4-(cyanomethyl)phenyl]-N'-[(E)-1-pyridin-4-ylethylideneamino]oxamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.625
    Molar Refractivity: 91.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.39
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 2.70
    ACD/KOC (pH 5.5): 70.62
    ACD/LogD (pH 7.4): 0.88
    ACD/BCF (pH 7.4): 2.72
    ACD/KOC (pH 7.4): 71.12
    Polar Surface Area: 107 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 51.1±7.0 dyne/cm
    Molar Volume: 258.5±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-013  (Modified Grain method)
    Subcooled liquid VP: 8.14E-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):  320.9
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.573e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.017E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -16.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9571
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1383  (months      )
   Biowin4 (Primary Survey Model) :   3.5056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0686
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0589
 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):  1.09E-008 Pa (8.14E-011 mm Hg)
  Log Koa (Koawin est  ): 17.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  276 
       Octanol/air (Koa) model:  9.98E+004 
   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 =  31.9063 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  776.6
      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 = 0.375 (BCF = 2.371)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.951E+014  hours   (2.896E+013 days)
    Half-Life from Model Lake : 7.582E+015  hours   (3.159E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.76e-007       8.04         1000       
   Water     36.7            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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