ChemSpider 2D Image | N-[2-{(2E)-2-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]hydrazino}-1-(4-hydroxyphthalazin-1-yl)-2-oxoethyl]benzamide | C25H25N7O3

N-[2-{(2E)-2-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]hydrazino}-1-(4-hydroxyphthalazin-1-yl)-2-oxoethyl]benzamide

  • Molecular FormulaC25H25N7O3
  • Average mass471.511 Da
  • Monoisotopic mass471.201874 Da
  • ChemSpider ID7940832

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Phthalazineacetic acid, α-(benzoylamino)-3,4-dihydro-4-oxo-, 2-[(1E)-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]hydrazide [ACD/Index Name]
1-Phthalazineacetic acid, α-(benzoylamino)-4-hydroxy-, 2-[(1E)-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]hydrazide
N-[2-{(2E)-2-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylen]hydrazino}-2-oxo-1-(4-oxo-3,4-dihydro-1-phthalazinyl)ethyl]benzamid [German] [ACD/IUPAC Name]
N-[2-{(2E)-2-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]hydrazino}-1-(4-hydroxyphthalazin-1-yl)-2-oxoethyl]benzamide
N-[2-{(2E)-2-[(1-Éthyl-3,5-diméthyl-1H-pyrazol-4-yl)méthylène]hydrazino}-2-oxo-1-(4-oxo-3,4-dihydro-1-phtalazinyl)éthyl]benzamide [French] [ACD/IUPAC Name]
N-[2-{(2E)-2-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]hydrazino}-2-oxo-1-(4-oxo-3,4-dihydro-1-phthalazinyl)ethyl]benzamide [ACD/IUPAC Name]
350043-45-7 [RN]
N-[(1E)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-azavinyl]-2-(4-oxo(3-hydrophthalazinyl))-2-(phenylcarbonylamino)acetamide
N-[2-[(2E)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
N-[2-{(2E)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylidene]hydrazinyl}-2-oxo-1-(4-oxo-3,4-dihydrophthalazin-1-yl)ethyl]benzamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.680
    Molar Refractivity: 131.9±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 156.95
    ACD/KOC (pH 5.5): 1297.35
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 156.67
    ACD/KOC (pH 7.4): 1295.03
    Polar Surface Area: 130 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 348.8±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  832.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-021  (Modified Grain method)
    Subcooled liquid VP: 4.2E-017 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):  5.171
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.747 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.838E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -18.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9706
   Biowin2 (Non-Linear Model)     :   0.8763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9753  (months      )
   Biowin4 (Primary Survey Model) :   3.2407  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4177
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3024
 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):  5.6E-015 Pa (4.2E-017 mm Hg)
  Log Koa (Koawin est  ): 21.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36E+008 
       Octanol/air (Koa) model:  6.76E+008 
   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 =  68.8443 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.864 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    :  2.039E+005
      Log Koc:  5.310 

 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 = 1.395 (BCF = 24.81)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.728E+017  hours   (1.137E+016 days)
    Half-Life from Model Lake : 2.976E+018  hours   (1.24E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.00166         3.73         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.167           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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