ChemSpider 2D Image | N'-{(E)-[4-(Dimethylamino)phenyl]methylene}-1-(2,4-dinitrophenyl)-4-piperidinecarbohydrazide | C21H24N6O5

N'-{(E)-[4-(Dimethylamino)phenyl]methylene}-1-(2,4-dinitrophenyl)-4-piperidinecarbohydrazide

  • Molecular FormulaC21H24N6O5
  • Average mass440.453 Da
  • Monoisotopic mass440.180817 Da
  • ChemSpider ID7873688

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Piperidinecarboxylic acid, 1-(2,4-dinitrophenyl)-, 2-[(1E)-[4-(dimethylamino)phenyl]methylene]hydrazide [ACD/Index Name]
N'-{(E)-[4-(Dimethylamino)phenyl]methylen}-1-(2,4-dinitrophenyl)-4-piperidincarbohydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[4-(Dimethylamino)phenyl]methylene}-1-(2,4-dinitrophenyl)-4-piperidinecarbohydrazide [ACD/IUPAC Name]
N'-{(E)-[4-(Diméthylamino)phényl]méthylène}-1-(2,4-dinitrophényl)-4-pipéridinecarbohydrazide [French] [ACD/IUPAC Name]
N'-{(E)-[4-(Dimethylamino)phenyl]methylene}-1-(2,4-dinitrophenyl)piperidine-4-carbohydrazide
1-(2,4-Dinitro-phenyl)-piperidine-4-carboxylic acid (4-dimethylamino-benzylidene)-hydrazide
N'-[4-(dimethylamino)benzylidene]-1-(2,4-dinitrophenyl)piperidine-4-carbohydrazide
N-{(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}[1-(2,4-dinitrophenyl)(4-piperidyl)]carboxamide
N'-{(E)-[4-(dimethylamino)phenyl]methylidene}-1-(2,4-dinitrophenyl)piperidine-4-carbohydrazide

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

A1127/0052704 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 117.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 648.94
ACD/KOC (pH 5.5): 3576.72
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 654.65
ACD/KOC (pH 7.4): 3608.17
Polar Surface Area: 140 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 322.1±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-014  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  1.02
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -15.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4827
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3770  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4195  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0031
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9764
 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):  1.67E-009 Pa (1.25E-011 mm Hg)
  Log Koa (Koawin est  ): 18.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+003 
       Octanol/air (Koa) model:  8E+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 = 242.4997 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 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    :  2.44E+005
      Log Koc:  5.387 

 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 = 1.856 (BCF = 71.78)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.826E+013  hours   (3.261E+012 days)
    Half-Life from Model Lake : 8.538E+014  hours   (3.557E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       4.04e-006       1.06         1000       
   Water     5.32            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.351           3.89e+004    0          
     Persistence Time: 7.27e+003 hr

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