ChemSpider 2D Image | 2,6-Dimethoxy-4-[(E)-{[(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetyl]hydrazono}methyl]phenyl acetate | C17H20N4O6

2,6-Dimethoxy-4-[(E)-{[(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetyl]hydrazono}methyl]phenyl acetate

  • Molecular FormulaC17H20N4O6
  • Average mass376.364 Da
  • Monoisotopic mass376.138275 Da
  • ChemSpider ID7912482
  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-4-acetic acid, 4,5-dihydro-3-methyl-5-oxo-, 2-[(1E)-[4-(acetyloxy)-3,5-dimethoxyphenyl]methylene]hydrazide [ACD/Index Name]
2,6-Dimethoxy-4-[(E)-{[(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetyl]hydrazono}methyl]phenyl acetate [ACD/IUPAC Name]
2,6-Dimethoxy-4-[(E)-{[(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetyl]hydrazono}methyl]phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2,6-diméthoxy-4-[(E)-{[2-(3-méthyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acétyl]hydrazono}méthyl]phényle [French] [ACD/IUPAC Name]
4-{(1E)-2-[2-(3-methyl-5-oxo(2-pyrazolin-4-yl))acetylamino]-2-azavinyl}-2,6-dimethoxyphenyl acetate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.597
Molar Refractivity: 94.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.67
ACD/KOC (pH 5.5): 50.18
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.67
ACD/KOC (pH 7.4): 50.23
Polar Surface Area: 128 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 275.8±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-014  (Modified Grain method)
    Subcooled liquid VP: 7.27E-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):  1790
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6612.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.320E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -14.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0064
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3914  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3968
   Biowin6 (MITI Non-Linear Model):   0.0857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9533
 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):  9.69E-010 Pa (7.27E-012 mm Hg)
  Log Koa (Koawin est  ): 15.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E+003 
       Octanol/air (Koa) model:  325 
   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 = 222.0076 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 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    :  1731
      Log Koc:  3.238 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.480E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.460  days   
  Kb Half-Life at pH 7:      94.598  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.232E+013  hours   (9.298E+011 days)
    Half-Life from Model Lake : 2.434E+014  hours   (1.014E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000167        1.16         1000       
   Water     44.7            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 996 hr


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