ChemSpider 2D Image | MFCD01841052 | C17H22N4O5

MFCD01841052

  • Molecular FormulaC17H22N4O5
  • Average mass362.380 Da
  • Monoisotopic mass362.159027 Da
  • ChemSpider ID4500148

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-4-propanoic acid, 4,5-dihydro-3-methyl-5-oxo-, 2-[(1E)-(2,4,5-trimethoxyphenyl)methylene]hydrazide [ACD/Index Name]
3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)-N'-[(E)-(2,4,5-trimethoxyphenyl)methylen]propanhydrazid [German] [ACD/IUPAC Name]
3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)-N'-[(E)-(2,4,5-trimethoxyphenyl)methylene]propanehydrazide [ACD/IUPAC Name]
3-(3-Méthyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)-N'-[(E)-(2,4,5-triméthoxyphényl)méthylène]propanehydrazide [French] [ACD/IUPAC Name]
3-(3-METHYL-5-OXO-4,5-DIHYDRO-1H-PYRAZOL-4-YL)-N'-[(E)-(2,4,5-TRIMETHOXYPHENYL)METHYLIDENE]PROPANOHYDRAZIDE
MFCD01841052
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)-N'-(2,4,5-trimethoxybenzylidene)propanohydrazide
3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)-N'-[(E)-(2,4,5-trimethoxyphenyl)methylidene]propanehydrazide
306303-38-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0033263.P001 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.583
    Molar Refractivity: 93.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 3.14
    ACD/KOC (pH 5.5): 78.88
    ACD/LogD (pH 7.4): 0.96
    ACD/BCF (pH 7.4): 3.15
    ACD/KOC (pH 7.4): 79.07
    Polar Surface Area: 111 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 44.4±7.0 dyne/cm
    Molar Volume: 278.6±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-014  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  884.5
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  774.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.838E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -13.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9708
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2240  (months      )
   Biowin4 (Primary Survey Model) :   3.5563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3393
   Biowin6 (MITI Non-Linear Model):   0.0655
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9855
 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):  2.28E-009 Pa (1.71E-011 mm Hg)
  Log Koa (Koawin est  ): 14.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+003 
       Octanol/air (Koa) model:  144 
   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 = 232.0726 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 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    :  2.28E+004
      Log Koc:  4.358 

 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: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.357E+012  hours   (1.399E+011 days)
    Half-Life from Model Lake : 3.662E+013  hours   (1.526E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00035         1.11         1000       
   Water     44.4            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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