ChemSpider 2D Image | 2-(1-Azepanyl)-2-oxo-N'-[(E)-2-pyridinylmethylene]acetohydrazide | C14H18N4O2

2-(1-Azepanyl)-2-oxo-N'-[(E)-2-pyridinylmethylene]acetohydrazide

  • Molecular FormulaC14H18N4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5273478

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Azepine-1-acetic acid, hexahydro-α-oxo-, 2-[(1E)-2-pyridinylmethylene]hydrazide [ACD/Index Name]
2-(1-Azepanyl)-2-oxo-N'-[(E)-2-pyridinylmethylen]acetohydrazid [German] [ACD/IUPAC Name]
2-(1-Azepanyl)-2-oxo-N'-[(E)-2-pyridinylmethylene]acetohydrazide [ACD/IUPAC Name]
2-(1-Azépanyl)-2-oxo-N'-[(E)-2-pyridinylméthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-(Azepan-1-yl)-2-oxo-N'-[(E)-pyridin-2-ylmethylene]acetohydrazide
2-(azepan-1-yl)-2-oxo-N'-[(E)-pyridin-2-ylmethylidene]acetohydrazide
2-(azepan-1-yl)-2-oxo-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
2-(AZEPAN-1-YL)-2-OXO-N`-[(1E)-(PYRIDIN-2-YL)METHYLIDENE]ACETOHYDRAZIDE
2-(AZEPAN-1-YL)-2-OXO-N`-[(1E)-PYRIDIN-2-YLMETHYLIDENE]ACETOHYDRAZIDE
352461-03-1 [RN]
More...

    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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-009  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  5.47e+004
       log Kow used: 0.94 (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 :   2.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.181E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -11.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6725
   Biowin2 (Non-Linear Model)     :   0.5415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3246  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1306
   Biowin6 (MITI Non-Linear Model):   0.0570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1594
 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):  1.68E-005 Pa (1.26E-007 mm Hg)
  Log Koa (Koawin est  ): 12.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  1.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.866 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3903 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1480
      Log Koc:  3.170 

 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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.265E+010  hours   (1.36E+009 days)
    Half-Life from Model Lake : 3.562E+011  hours   (1.484E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.99e-006       6.69         1000       
   Water     41.3            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement