ChemSpider 2D Image | MFCD01134823 | C17H22N4O3

MFCD01134823

  • Molecular FormulaC17H22N4O3
  • Average mass330.382 Da
  • Monoisotopic mass330.169189 Da
  • ChemSpider ID12641900

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-4-propanoic acid, 3,5-dimethyl-, 2-[(1E)-(3-ethoxy-4-hydroxyphenyl)methylene]hydrazide [ACD/Index Name]
3-(3,5-Dimethyl-1H-pyrazol-4-yl)-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylen]propanhydrazid [German] [ACD/IUPAC Name]
3-(3,5-Dimethyl-1H-pyrazol-4-yl)-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylene]propanehydrazide [ACD/IUPAC Name]
3-(3,5-Diméthyl-1H-pyrazol-4-yl)-N'-[(E)-(3-éthoxy-4-hydroxyphényl)méthylène]propanehydrazide [French] [ACD/IUPAC Name]
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidene]propanohydrazide
MFCD01134823
(E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N'-(3-ethoxy-4-hydroxybenzylidene)propanehydrazide
3-(3,5-DI-ME-1H-PYRAZOL-4-YL)PROPIONIC ACID (3-ETHOXY-4-HO-BENZYLIDENE)HYDRAZIDE
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N'-(3-ethoxy-4-hydroxybenzylidene)propanohydrazide
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidene]propanehydrazide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.595
    Molar Refractivity: 90.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 56.46
    ACD/KOC (pH 5.5): 609.63
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.97
    ACD/KOC (pH 7.4): 647.59
    Polar Surface Area: 100 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 44.4±7.0 dyne/cm
    Molar Volume: 266.5±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-013  (Modified Grain method)
    Subcooled liquid VP: 7.12E-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):  137.1
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1657.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.034E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -16.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0020
   Biowin2 (Non-Linear Model)     :   0.9610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2428  (months      )
   Biowin4 (Primary Survey Model) :   3.2823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1301
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0513
 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):  9.49E-009 Pa (7.12E-011 mm Hg)
  Log Koa (Koawin est  ): 18.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  316 
       Octanol/air (Koa) model:  4.07E+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 =  89.6517 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.102E+004
      Log Koc:  4.323 

 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 = 0.898 (BCF = 7.915)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.012E+014  hours   (2.505E+013 days)
    Half-Life from Model Lake : 6.559E+015  hours   (2.733E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       2.46e-007       2.86         1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.97e+003 hr

    Click to predict properties on the Chemicalize site


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