ChemSpider 2D Image | 1-(4-Amino-1,2,5-oxadiazol-3-yl)-N'-[(E)-(3,4-dimethoxyphenyl)methylene]-4-piperidinecarbohydrazide | C17H22N6O4

1-(4-Amino-1,2,5-oxadiazol-3-yl)-N'-[(E)-(3,4-dimethoxyphenyl)methylene]-4-piperidinecarbohydrazide

  • Molecular FormulaC17H22N6O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5269432

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(4-Amino-1,2,5-oxadiazol-3-yl)-N'-[(E)-(3,4-dimethoxyphenyl)methylen]-4-piperidincarbohydrazid [German] [ACD/IUPAC Name]
1-(4-Amino-1,2,5-oxadiazol-3-yl)-N'-[(E)-(3,4-dimethoxyphenyl)methylene]-4-piperidinecarbohydrazide [ACD/IUPAC Name]
1-(4-Amino-1,2,5-oxadiazol-3-yl)-N'-[(E)-(3,4-diméthoxyphényl)méthylène]-4-pipéridinecarbohydrazide [French] [ACD/IUPAC Name]
1-(4-Amino-1,2,5-oxadiazol-3-yl)-N'-[(E)-(3,4-dimethoxyphenyl)methylene]piperidine-4-carbohydrazide
4-Piperidinecarboxylic acid, 1-(4-amino-1,2,5-oxadiazol-3-yl)-, 2-[(1E)-(3,4-dimethoxyphenyl)methylene]hydrazide [ACD/Index Name]
1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(3,4-dimethoxybenzylidene)piperidine-4-carbohydrazide
1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-[(E)-(3,4-dimethoxyphenyl)methylidene]piperidine-4-carbohydrazide
1-(4-Amino-furazan-3-yl)-piperidine-4-carboxylic acid (3,4-dimethoxy-benzylidene)-hydrazide
N-[(1E)-2-(3,4-dimethoxyphenyl)-1-azavinyl][1-(4-amino(1,2,5-oxadiazol-3-yl))(4-piperidyl)]carboxamide

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

A2706/0115113 [DBID]

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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-012  (Modified Grain method)
    Subcooled liquid VP: 6.26E-010 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):  197
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.902E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -17.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3941
   Biowin2 (Non-Linear Model)     :   0.1255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8658  (months      )
   Biowin4 (Primary Survey Model) :   3.0654  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1467
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0135
 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):  8.35E-008 Pa (6.26E-010 mm Hg)
  Log Koa (Koawin est  ): 18.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.9 
       Octanol/air (Koa) model:  1.81E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.7599 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3240
      Log Koc:  3.510 

 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 = 0.516 (BCF = 3.284)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.991E+015  hours   (3.746E+014 days)
    Half-Life from Model Lake : 9.808E+016  hours   (4.087E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       2.56e-009       2.86         1000       
   Water     32.8            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr

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