ChemSpider 2D Image | MFCD01533274 | C21H22N4O4

MFCD01533274

  • Molecular FormulaC21H22N4O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5259483

  • 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-methylphenyl)-, 2-[(1E)-(2,4,5-trimethoxyphenyl)methylene]hydrazide [ACD/Index Name]
3-(4-Methylphenyl)-N'-[(E)-(2,4,5-trimethoxyphenyl)methylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-(4-Methylphenyl)-N'-[(E)-(2,4,5-trimethoxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(4-Méthylphényl)-N'-[(E)-(2,4,5-triméthoxyphényl)méthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
MFCD01533274
(E)-3-(p-tolyl)-N'-(2,4,5-trimethoxybenzylidene)-1H-pyrazole-5-carbohydrazide
3-(4-methylphenyl)-N'-[(E)-(2,4,5-trimethoxyphenyl)methylidene]-1H-pyrazole-5-carbohydrazide
3-(4-methylphenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
306300-96-9 [RN]
5-P-TOLYL-2H-PYRAZOLE-3-CARBOXYLIC ACID (2,4,5-TRIMETHOXY-BENZYLIDENE)-HYDRAZIDE
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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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-014  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  11.42
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.400E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -15.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0102
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0783  (months      )
   Biowin4 (Primary Survey Model) :   3.4415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2149
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1247
 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):  2.09E-009 Pa (1.57E-011 mm Hg)
  Log Koa (Koawin est  ): 18.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+003 
       Octanol/air (Koa) model:  7.93E+005 
   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 = 210.0648 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 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    :  4.391E+004
      Log Koc:  4.643 

 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 = 1.521 (BCF = 33.17)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.022E+014  hours   (8.426E+012 days)
    Half-Life from Model Lake : 2.206E+015  hours   (9.192E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       3.2e-006        1.22         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.215           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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