ChemSpider 2D Image | MFCD02076113 | C21H22N4O2

MFCD02076113

  • Molecular FormulaC21H22N4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5261292

  • 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)-(3-hydroxyphenyl)methylene]hydrazide [ACD/Index Name]
MFCD02076113
N'-[(E)-(3-Hydroxyphenyl)methylen]-3-(4-isobutylphenyl)-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(3-Hydroxyphenyl)methylene]-3-(4-isobutylphenyl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(3-Hydroxyphényl)méthylène]-3-(4-isobutylphényl)-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(3-hydroxyphenyl)methylidene]-3-(4-isobutylphenyl)-1H-pyrazole-5-carbohydrazide
403659-26-7 [RN]
N'-(3-Hydroxybenzylidene)-3-(4-isobutylphenyl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N-[(1E)-2-(3-hydroxyphenyl)-1-azavinyl]{3-[4-(2-methylpropyl)phenyl]pyrazol-5- yl}carboxamide
N-[(1E)-2-(3-hydroxyphenyl)-1-azavinyl]{3-[4-(2-methylpropyl)phenyl]pyrazol-5-yl}carboxamide
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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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-015  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  6.522
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.983E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -15.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7455
   Biowin2 (Non-Linear Model)     :   0.3425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3432
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3558
 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):  2.49E-010 Pa (1.87E-012 mm Hg)
  Log Koa (Koawin est  ): 19.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+004 
       Octanol/air (Koa) model:  1.07E+007 
   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 = 121.0053 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.371E+005
      Log Koc:  5.375 

 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 = 2.440 (BCF = 275.3)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.649E+014  hours   (6.87E+012 days)
    Half-Life from Model Lake : 1.799E+015  hours   (7.495E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       4.29e-005       2.12         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.08            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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