ChemSpider 2D Image | 3-{3-Methoxy-4-[(4-methylbenzyl)oxy]phenyl}-N'-[(E)-(4-nitrophenyl)methylene]-1H-pyrazole-5-carbohydrazide | C26H23N5O5

3-{3-Methoxy-4-[(4-methylbenzyl)oxy]phenyl}-N'-[(E)-(4-nitrophenyl)methylene]-1H-pyrazole-5-carbohydrazide

  • Molecular FormulaC26H23N5O5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5276029

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-5-carboxylic acid, 3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-, 2-[(1E)-(4-nitrophenyl)methylene]hydrazide [ACD/Index Name]
3-{3-Methoxy-4-[(4-methylbenzyl)oxy]phenyl}-N'-[(E)-(4-nitrophenyl)methylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-{3-Methoxy-4-[(4-methylbenzyl)oxy]phenyl}-N'-[(E)-(4-nitrophenyl)methylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-{3-Méthoxy-4-[(4-méthylbenzyl)oxy]phényl}-N'-[(E)-(4-nitrophényl)méthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
1285532-32-2 [RN]
3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
3-{3-methoxy-4-[(4-methylbenzyl)oxy]phenyl}-N'-[(E)-(4-nitrophenyl)methylidene]-1H-pyrazole-5-carbohydrazide
5-[3-Methoxy-4-(4-methyl-benzyloxy)-phenyl]-2H-pyrazole-3-carboxylic acid (4-nitro-benzylidene)-hydrazide
N-[(1E)-2-(4-nitrophenyl)-1-azavinyl](3-{3-methoxy-4-[(4-methylphenyl)methoxy]phenyl}pyrazol-5-yl)carboxamide

    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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-018  (Modified Grain method)
    Subcooled liquid VP: 1.25E-014 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):  0.07263
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0086274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.433E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -17.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5299
   Biowin2 (Non-Linear Model)     :   0.2108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7656  (months      )
   Biowin4 (Primary Survey Model) :   3.1246  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4543
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5927
 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-012 Pa (1.25E-014 mm Hg)
  Log Koa (Koawin est  ): 22.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+006 
       Octanol/air (Koa) model:  4.14E+009 
   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 =  79.5584 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.613 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    :  6.376E+005
      Log Koc:  5.805 

 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 = 2.633 (BCF = 429.6)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.161E+016  hours   (1.734E+015 days)
    Half-Life from Model Lake :  4.54E+017  hours   (1.892E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       2.66e-005       3.23         1000       
   Water     8.01            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.31            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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