ChemSpider 2D Image | (3E)-3-{[(4-Nitrophenyl)acetyl]hydrazono}-N-(3-pyridinyl)butanamide | C17H17N5O4

(3E)-3-{[(4-Nitrophenyl)acetyl]hydrazono}-N-(3-pyridinyl)butanamide

  • Molecular FormulaC17H17N5O4
  • Average mass355.348 Da
  • Monoisotopic mass355.128052 Da
  • ChemSpider ID7873926

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-{[(4-Nitrophenyl)acetyl]hydrazono}-N-(3-pyridinyl)butanamid [German] [ACD/IUPAC Name]
(3E)-3-{[(4-Nitrophenyl)acetyl]hydrazono}-N-(3-pyridinyl)butanamide [ACD/IUPAC Name]
(3E)-3-{[(4-Nitrophenyl)acetyl]hydrazono}-N-(pyridin-3-yl)butanamide
(3E)-3-{[2-(4-Nitrophényl)acétyl]hydrazono}-N-(3-pyridinyl)butanamide [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-nitro-, 2-[(1E)-1-methyl-3-oxo-3-(3-pyridinylamino)propylidene]hydrazide [ACD/Index Name]
(3E)-3-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-N-pyridin-3-ylbutanamide
(3E)-3-{[2-(4-NITROPHENYL)ACETAMIDO]IMINO}-N-(PYRIDIN-3-YL)BUTANAMIDE
(3E)-3-{2-[(4-nitrophenyl)acetyl]hydrazinylidene}-N-(pyridin-3-yl)butanamide
(3E)-3-methyl-4-[2-(4-nitrophenyl)acetylamino]-N-(3-pyridyl)-4-azabut-3-enamide
3-[({4-nitrophenyl}acetyl)hydrazono]-N-(3-pyridinyl)butanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1335/0060291 [DBID]
AG-205/36917141 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.631
    Molar Refractivity: 95.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): 1.01
    ACD/BCF (pH 5.5): 3.36
    ACD/KOC (pH 5.5): 80.22
    ACD/LogD (pH 7.4): 1.06
    ACD/BCF (pH 7.4): 3.77
    ACD/KOC (pH 7.4): 89.87
    Polar Surface Area: 129 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 55.6±7.0 dyne/cm
    Molar Volume: 267.1±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-013  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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):  47.03
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5076.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.163E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -15.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3836
   Biowin2 (Non-Linear Model)     :   0.0514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9011  (months      )
   Biowin4 (Primary Survey Model) :   3.3448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3796
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2436
 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):  6.27E-009 Pa (4.7E-011 mm Hg)
  Log Koa (Koawin est  ): 17.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  479 
       Octanol/air (Koa) model:  2.01E+005 
   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 =  10.1911 E-12 cm3/molecule-sec
      Half-Life =     1.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.595 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    :  1.601E+004
      Log Koc:  4.204 

 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 = 0.830 (BCF = 6.767)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.78E+014  hours   (1.575E+013 days)
    Half-Life from Model Lake : 4.123E+015  hours   (1.718E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       7.23e-007       25.2         1000       
   Water     23.4            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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