ChemSpider 2D Image | MFCD02076143 | C23H24N4O

MFCD02076143

  • Molecular FormulaC23H24N4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5269578

  • 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-(2-methylpropyl)phenyl]-, 2-[(1E,2E)-3-phenyl-2-propen-1-ylidene]hydrazide [ACD/Index Name]
3-(4-Isobutylphenyl)-N'-[(1E,2E)-3-phenyl-2-propen-1-yliden]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-(4-Isobutylphenyl)-N'-[(1E,2E)-3-phenyl-2-propen-1-ylidene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(4-Isobutylphényl)-N'-[(1E,2E)-3-phényl-2-propén-1-ylidène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
3-(4-Isobutylphenyl)-N'-[(1E,2E)-3-phenylprop-2-en-1-ylidene]-1H-pyrazole-5-carbohydrazide
307975-69-5 [RN]
MFCD02076143
3-(4-ISOBUTYLPHENYL)-N'-(3-PHENYL-2-PROPENYLIDENE)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
3-(4-Isobutylphenyl)-N'-(3-phenylallylidene)-1H-pyrazole-5-carbohydrazide
3-[4-(2-methylpropyl)phenyl]-N'-[(1E,2E)-3-phenylprop-2-en-1-ylidene]-1H-pyrazole-5-carbohydrazide
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    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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-013  (Modified Grain method)
    Subcooled liquid VP: 4.23E-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):  0.1282
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.938E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -11.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7530
   Biowin2 (Non-Linear Model)     :   0.5239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3232  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2467  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4576
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6597
 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):  5.64E-009 Pa (4.23E-011 mm Hg)
  Log Koa (Koawin est  ): 17.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  532 
       Octanol/air (Koa) model:  2.72E+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 = 100.0306 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 107.6306 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.283 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.193 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    :  4.98E+005
      Log Koc:  5.697 

 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 = 3.400 (BCF = 2514)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.389E+010  hours   (9.954E+008 days)
    Half-Life from Model Lake : 2.606E+011  hours   (1.086E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.00775         1.57         1000       
   Water     6.8             900          1000       
   Soil      62.1            1.8e+003     1000       
   Sediment  31.1            8.1e+003     0          
     Persistence Time: 2.34e+003 hr

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