ChemSpider 2D Image | MFCD02050524 | C22H24N4O2

MFCD02050524

  • Molecular FormulaC22H24N4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5261213

  • 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-propoxyphenyl)-, 2-[(1E)-(4-ethylphenyl)methylene]hydrazide [ACD/Index Name]
MFCD02050524
N'-[(E)-(4-Ethylphenyl)methylen]-3-(4-propoxyphenyl)-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(4-Ethylphenyl)methylene]-3-(4-propoxyphenyl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Éthylphényl)méthylène]-3-(4-propoxyphényl)-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(4-ethylphenyl)methylidene]-3-(4-propoxyphenyl)-1H-pyrazole-5-carbohydrazide
403659-01-8 [RN]
5-(4-Propoxy-phenyl)-2H-pyrazole-3-carboxylic acid (4-ethyl-benzylidene)-hydrazide
N'-(4-Ethylbenzylidene)-3-(4-propoxyphenyl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N-[(1E)-2-(4-ethylphenyl)-1-azavinyl][3-(4-propoxyphenyl)pyrazol-5-yl]carboxam ide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01859802 [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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.73E-014  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  0.4044
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.468E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -12.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7549
   Biowin2 (Non-Linear Model)     :   0.6197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2343  (months      )
   Biowin4 (Primary Survey Model) :   3.3132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1044
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0406
 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):  4.47E-009 Pa (3.35E-011 mm Hg)
  Log Koa (Koawin est  ): 17.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  672 
       Octanol/air (Koa) model:  8.02E+004 
   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 =  66.5393 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.929 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    :  1.243E+005
      Log Koc:  5.095 

 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 = 2.928 (BCF = 848.1)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.958E+011  hours   (1.233E+010 days)
    Half-Life from Model Lake : 3.227E+012  hours   (1.345E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.000784        3.86         1000       
   Water     7.18            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  11.5            1.3e+004     0          
     Persistence Time: 3.21e+003 hr

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