ChemSpider 2D Image | 2-(5-Hydroxy-1H-pyrazol-3-yl)-N'-[(E)-(2,3,4-trimethoxyphenyl)methylene]acetohydrazide | C15H18N4O5

2-(5-Hydroxy-1H-pyrazol-3-yl)-N'-[(E)-(2,3,4-trimethoxyphenyl)methylene]acetohydrazide

  • Molecular FormulaC15H18N4O5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5272060

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Pyrazole-3-acetic acid, 2,5-dihydro-5-oxo-, 2-[(1E)-(2,3,4-trimethoxyphenyl)methylene]hydrazide [ACD/Index Name]
1H-pyrazole-3-acetic acid, 5-hydroxy-, 2-[(1E)-(2,3,4-trimethoxyphenyl)methylene]hydrazide
2-(5-Hydroxy-1H-pyrazol-3-yl)-N'-[(E)-(2,3,4-trimethoxyphenyl)methylene]acetohydrazide
2-(5-Oxo-2,5-dihydro-1H-pyrazol-3-yl)-N'-[(E)-(2,3,4-trimethoxyphenyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-(5-Oxo-2,5-dihydro-1H-pyrazol-3-yl)-N'-[(E)-(2,3,4-trimethoxyphenyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-(5-Oxo-2,5-dihydro-1H-pyrazol-3-yl)-N'-[(E)-(2,3,4-triméthoxyphényl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
1310353-93-5 [RN]
2-(5-HYDROXY-1H-PYRAZOL-3-YL)-N-[(2,3,4-TRIMETHOXYPHENYL)METHYLIDENEAMINO]ACETAMIDE
2-(5-hydroxy-1H-pyrazol-3-yl)-N'-[(E)-(2,3,4-trimethoxyphenyl)methylidene]acetohydrazide
2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
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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) =  -1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-013  (Modified Grain method)
    Subcooled liquid VP: 2.09E-010 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):  4670
       log Kow used: -1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.820E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.28  (KowWin est)
  Log Kaw used:  -16.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9841
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0063
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9261
 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):  2.79E-008 Pa (2.09E-010 mm Hg)
  Log Koa (Koawin est  ): 15.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  108 
       Octanol/air (Koa) model:  498 
   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 = 297.3783 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.897 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  5618
      Log Koc:  3.750 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.691E+015  hours   (7.047E+013 days)
    Half-Life from Model Lake : 1.845E+016  hours   (7.687E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.39e-008       0.834        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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