ChemSpider 2D Image | 4-{(E)-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one | C23H23N5O

4-{(E)-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC23H23N5O
  • Average mass385.462 Da
  • Monoisotopic mass385.190247 Da
  • ChemSpider ID12278433

  • Double-bond stereo - Double-bond stereo

More details:

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

3H-Pyrazol-3-one, 4-[[(1E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]amino]-1,2-dihydro-1,5-dimethyl-2-phenyl- [ACD/Index Name]
4-{(E)-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methylen]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
4-{(E)-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
4-{(E)-[(3,5-Diméthyl-1-phényl-1H-pyrazol-4-yl)méthylène]amino}-1,5-diméthyl-2-phényl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
4-{[(E)-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
(E)-4-(((3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene)amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
1245618-60-3 [RN]
4-[(1E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-azavinyl]-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
4-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-ylmethylene)-amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one
4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 536.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.0±32.9 °C
    Index of Refraction: 1.637
    Molar Refractivity: 116.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 3.23
    ACD/KOC (pH 5.5): 27.03
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 73.34
    ACD/KOC (pH 7.4): 613.58
    Polar Surface Area: 54 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 45.2±7.0 dyne/cm
    Molar Volume: 324.2±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-012  (Modified Grain method)
    Subcooled liquid VP: 8.2E-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):  2.928
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.634E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -13.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9296
   Biowin2 (Non-Linear Model)     :   0.9078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2416  (months      )
   Biowin4 (Primary Survey Model) :   3.1643  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2785
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5515
 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):  1.09E-007 Pa (8.2E-010 mm Hg)
  Log Koa (Koawin est  ): 17.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.4 
       Octanol/air (Koa) model:  5.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.2767 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.853 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.942E+004
      Log Koc:  4.951 

 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 = 2.103 (BCF = 126.9)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.566E+012  hours   (1.069E+011 days)
    Half-Life from Model Lake : 2.799E+013  hours   (1.166E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       3.72e-006       2.89         1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement