ChemSpider 2D Image | MFCD02076141 | C22H24N4O2

MFCD02076141

  • Molecular FormulaC22H24N4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5261300

  • 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)-(2-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
3-(4-Isobutylphenyl)-N'-[(E)-(2-methoxyphenyl)methylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-(4-Isobutylphenyl)-N'-[(E)-(2-methoxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(4-Isobutylphényl)-N'-[(E)-(2-méthoxyphényl)méthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
MFCD02076141
1285541-90-3 [RN]
3-(4-Isobutylphenyl)-N'-(2-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N-[(1E)-2-(2-methoxyphenyl)-1-azavinyl]{3-[4-(2-methylpropyl)phenyl]pyrazol-5- yl}carboxamide
N-[(1E)-2-(2-methoxyphenyl)-1-azavinyl]{3-[4-(2-methylpropyl)phenyl]pyrazol-5-yl}carboxamide
N'-[(E)-(2-methoxyphenyl)methylidene]-3-[4-(2-methylpropyl)phenyl]-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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-013  (Modified Grain method)
    Subcooled liquid VP: 5.1E-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):  0.4672
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39501 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]:  1.368E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -12.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.444
      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)    :  -0.2535
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3380
 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):  6.8E-009 Pa (5.1E-011 mm Hg)
  Log Koa (Koawin est  ): 17.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  441 
       Octanol/air (Koa) model:  6.82E+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 =  68.5044 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.874 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    :  1.064E+005
      Log Koc:  5.027 

 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 = 2.872 (BCF = 744.5)
       log Kow used: 4.64 (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:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.000516        3.75         1000       
   Water     7.36            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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