ChemSpider 2D Image | MFCD02074850 | C23H24N4O3

MFCD02074850

  • Molecular FormulaC23H24N4O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5269507

  • 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,2E)-3-(2-methoxyphenyl)-2-propen-1-ylidene]hydrazide [ACD/Index Name]
MFCD02074850
N'-[(1E,2E)-3-(2-Methoxyphenyl)-2-propen-1-yliden]-3-(4-propoxyphenyl)-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(1E,2E)-3-(2-Methoxyphenyl)-2-propen-1-ylidene]-3-(4-propoxyphenyl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(1E,2E)-3-(2-Méthoxyphényl)-2-propén-1-ylidène]-3-(4-propoxyphényl)-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
1285630-70-7 [RN]
N'-(3-(2-MEO-PH)-2-PROPENYLIDENE)-3-(4-PROPOXY-PH)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
N'-[(1E,2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-(4-propoxyphenyl)-1H-pyrazole-5-carbohydrazide
N-[(1E,3E)-4-(2-methoxyphenyl)-1-azabuta-1,3-dienyl][3-(4-propoxyphenyl)pyrazol-5-yl]carboxamide
N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(4-propoxyphenyl)-1H-pyrazole-5-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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-014  (Modified Grain method)
    Subcooled liquid VP: 6.44E-012 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):  0.395
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25663 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.388E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -14.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8188
   Biowin2 (Non-Linear Model)     :   0.8534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1891  (months      )
   Biowin4 (Primary Survey Model) :   3.4184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0346
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0868
 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):  8.59E-010 Pa (6.44E-012 mm Hg)
  Log Koa (Koawin est  ): 18.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E+003 
       Octanol/air (Koa) model:  1.76E+006 
   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 = 137.0543 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 144.6543 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.937 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.887 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  9.82E+004
      Log Koc:  4.992 

 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 = 2.782 (BCF = 605.3)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.042E+013  hours   (4.342E+011 days)
    Half-Life from Model Lake : 1.137E+014  hours   (4.736E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.000135        1.28         1000       
   Water     7.65            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  7.91            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

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