ChemSpider 2D Image | 3-(4-Ethoxy-3-methoxyphenyl)-N'-[(E)-1H-indol-3-ylmethylene]-1H-pyrazole-5-carbohydrazide | C22H21N5O3

3-(4-Ethoxy-3-methoxyphenyl)-N'-[(E)-1H-indol-3-ylmethylene]-1H-pyrazole-5-carbohydrazide

  • Molecular FormulaC22H21N5O3
  • Average mass403.434 Da
  • Monoisotopic mass403.164429 Da
  • ChemSpider ID11136119

  • 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-(4-ethoxy-3-methoxyphenyl)-, 2-[(1E)-1H-indol-3-ylmethylene]hydrazide [ACD/Index Name]
3-(4-Ethoxy-3-methoxyphenyl)-N'-[(E)-1H-indol-3-ylmethylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-(4-Ethoxy-3-methoxyphenyl)-N'-[(E)-1H-indol-3-ylmethylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(4-Éthoxy-3-méthoxyphényl)-N'-[(E)-1H-indol-3-ylméthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
(E)-N'-((1H-indol-3-yl)methylene)-3-(4-ethoxy-3-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
(E)-N-((1H-indol-3-yl)methylene)-3-(4-ethoxy-3-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
(E)-N'-((1H-indol-3-yl)methylene)-5-(4-ethoxy-3-methoxyphenyl)-1H-pyrazole-3-carbohydrazide
1285571-83-6 [RN]
3-(4-ethoxy-3-methoxyphenyl)-N'-[(E)-1H-indol-3-ylmethylidene]-1H-pyrazole-5-carbohydrazide
5-(4-Ethoxy-3-methoxy-phenyl)-2H-pyrazole-3-carboxylic acid (1H-indol-3-ylmethylene)-hydrazide
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    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: 1.659
    Molar Refractivity: 112.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 61.01
    ACD/KOC (pH 5.5): 658.74
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 39.28
    ACD/KOC (pH 7.4): 424.16
    Polar Surface Area: 104 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 50.6±7.0 dyne/cm
    Molar Volume: 304.5±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-016  (Modified Grain method)
    Subcooled liquid VP: 4.27E-013 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):  11.64
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.715E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -18.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8193
   Biowin2 (Non-Linear Model)     :   0.8553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1914  (months      )
   Biowin4 (Primary Survey Model) :   3.4199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0168
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2332
 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):  5.69E-011 Pa (4.27E-013 mm Hg)
  Log Koa (Koawin est  ): 20.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E+004 
       Octanol/air (Koa) model:  2.02E+008 
   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 = 273.1187 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.197 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    :  9.62E+004
      Log Koc:  4.983 

 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 = 1.463 (BCF = 29.02)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.125E+016  hours   (2.552E+015 days)
    Half-Life from Model Lake : 6.682E+017  hours   (2.784E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       4.74e-007       0.94         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


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