ChemSpider 2D Image | MFCD03667100 | C24H21N5O2

MFCD03667100

  • Molecular FormulaC24H21N5O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5276651

  • 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-[(4-methylphenyl)methoxy]phenyl]-, 2-[(1E)-3-pyridinylmethylene]hydrazide [ACD/Index Name]
3-{4-[(4-Methylbenzyl)oxy]phenyl}-N'-[(E)-3-pyridinylmethylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-{4-[(4-Methylbenzyl)oxy]phenyl}-N'-[(E)-3-pyridinylmethylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-{4-[(4-Méthylbenzyl)oxy]phényl}-N'-[(E)-3-pyridinylméthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
3-{4-[(4-methylbenzyl)oxy]phenyl}-N'-[(E)-3-pyridinylmethylidene]-1H-pyrazole-5-carbohydrazide
3-{4-[(4-Methylbenzyl)oxy]phenyl}-N'-[(E)-pyridin-3-ylmethylene]-1H-pyrazole-5-carbohydrazide
634896-54-1 [RN]
MFCD03667100
3-(4-((4-ME-BENZYL)OXY)PH)N'-(3-PYRIDINYLMETHYLENE)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
3-[4-[(4-methylphenyl)methoxy]phenyl]-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-015  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  32.01
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.250E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -17.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5837
   Biowin2 (Non-Linear Model)     :   0.1615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9427  (months      )
   Biowin4 (Primary Survey Model) :   3.2439  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2674
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0686
 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):  1.6E-010 Pa (1.2E-012 mm Hg)
  Log Koa (Koawin est  ): 20.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+004 
       Octanol/air (Koa) model:  1.99E+008 
   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 =  62.0762 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.068 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    :  7.609E+005
      Log Koc:  5.881 

 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 = 2.194 (BCF = 156.3)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.825E+015  hours   (2.844E+014 days)
    Half-Life from Model Lake : 7.446E+016  hours   (3.102E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       1.3e-006        4.14         1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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