ChemSpider 2D Image | N'-{(E)-[5-Nitro-2,4-di(1-piperidinyl)phenyl]methylene}nicotinohydrazide | C23H28N6O3

N'-{(E)-[5-Nitro-2,4-di(1-piperidinyl)phenyl]methylene}nicotinohydrazide

  • Molecular FormulaC23H28N6O3
  • Average mass436.507 Da
  • Monoisotopic mass436.222290 Da
  • ChemSpider ID7860182

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Pyridinecarboxylic acid, 2-[(1E)-(5-nitro-2,4-di-1-piperidinylphenyl)methylene]hydrazide [ACD/Index Name]
N'-{(E)-[5-Nitro-2,4-di(1-piperidinyl)phenyl]methylen}nicotinohydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[5-Nitro-2,4-di(1-piperidinyl)phenyl]methylene}nicotinohydrazide [ACD/IUPAC Name]
N'-{(E)-[5-Nitro-2,4-di(1-pipéridinyl)phényl]méthylène}nicotinohydrazide [French] [ACD/IUPAC Name]
N'-{(E)-[5-Nitro-2,4-di(piperidin-1-yl)phenyl]methylene}nicotinohydrazide
N'-(5-nitro-2,4-di-1-piperidinylbenzylidene)nicotinohydrazide
N-[(1E)-2-(5-nitro-2,4-dipiperidylphenyl)-1-azavinyl]-3-pyridylcarboxamide
N'-{(E)-[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylidene}pyridine-3-carbohydrazide
Nicotinic acid (5-nitro-2,4-di-piperidin-1-yl-benzylidene)-hydrazide

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

A1561/0068012 [DBID]
BAS 00442613 [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: 1.669
Molar Refractivity: 121.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 437.69
ACD/KOC (pH 5.5): 2701.11
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 439.77
ACD/KOC (pH 7.4): 2714.00
Polar Surface Area: 107 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 58.0±7.0 dyne/cm
Molar Volume: 326.8±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  787.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  346.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-023  (Modified Grain method)
    Subcooled liquid VP: 1.31E-019 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):  19.89
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  505.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.104E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -26.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0258
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5085  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6218  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5651
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8499
 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):  1.75E-017 Pa (1.31E-019 mm Hg)
  Log Koa (Koawin est  ): 28.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E+011 
       Octanol/air (Koa) model:  6.37E+015 
   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 = 258.6544 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.774 Min
   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    :  2.889E+006
      Log Koc:  6.461 

 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 = 1.061 (BCF = 11.51)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.656E+024  hours   (2.773E+023 days)
    Half-Life from Model Lake : 7.261E+025  hours   (3.025E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       1.35e-008       0.992        1000       
   Water     16.2            4.32e+003    1000       
   Soil      83.7            8.64e+003    1000       
   Sediment  0.0999          3.89e+004    0          
     Persistence Time: 3.92e+003 hr

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