ChemSpider 2D Image | (4E)-4-{[1-(2-Hydroxy-3-{[2-(4-morpholinyl)ethyl]amino}propyl)-1H-indol-3-yl]methylene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one | C28H33N5O3

(4E)-4-{[1-(2-Hydroxy-3-{[2-(4-morpholinyl)ethyl]amino}propyl)-1H-indol-3-yl]methylene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC28H33N5O3
  • Average mass487.593 Da
  • Monoisotopic mass487.258331 Da
  • ChemSpider ID5018386
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-4-{[1-(2-Hydroxy-3-{[2-(4-morpholinyl)ethyl]amino}propyl)-1H-indol-3-yl]methylen}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4E)-4-{[1-(2-Hydroxy-3-{[2-(4-morpholinyl)ethyl]amino}propyl)-1H-indol-3-yl]methylene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4E)-4-{[1-(2-Hydroxy-3-{[2-(4-morpholinyl)éthyl]amino}propyl)-1H-indol-3-yl]méthylène}-5-méthyl-2-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
(4E)-4-{[1-(2-Hydroxy-3-{[2-(morpholin-4-yl)ethyl]amino}propyl)-1H-indol-3-yl]methylene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
3H-Pyrazol-3-one, 2,4-dihydro-4-[[1-[2-hydroxy-3-[[2-(4-morpholinyl)ethyl]amino]propyl]-1H-indol-3-yl]methylene]-5-methyl-2-phenyl-, (4E)- [ACD/Index Name]
(4E)-4-[[1-[2-hydroxy-3-(2-morpholin-4-ylethylamino)propyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
(4E)-4-{[1-(2-hydroxy-3-{[2-(morpholin-4-yl)ethyl]amino}propyl)-1H-indol-3-yl]methylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
1865689-06-0 [RN]
4-{1-[2-Hydroxy-3-(2-morpholin-4-yl-ethylamino)-propyl]-1H-indol-3-ylmethylene}-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
868546-32-1 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 709.5±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 108.9±3.0 kJ/mol
    Flash Point: 382.9±35.7 °C
    Index of Refraction: 1.652
    Molar Refractivity: 139.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): -0.76
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.54
    Polar Surface Area: 82 Å2
    Polarizability: 55.4±0.5 10-24cm3
    Surface Tension: 52.0±7.0 dyne/cm
    Molar Volume: 382.2±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) =  2.96
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  686.04  (Adapted Stein & Brown method)
        Melting Pt (deg C):  299.50  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.29E-019  (Modified Grain method)
        Subcooled liquid VP: 2.65E-016 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):  2.547
           log Kow used: 2.96 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1709 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.79E-025  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.769E-020 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.96  (KowWin est)
      Log Kaw used:  -22.626  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  25.586
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4034
       Biowin2 (Non-Linear Model)     :   0.0039
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0646  (months      )
       Biowin4 (Primary Survey Model) :   3.0241  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3127
       Biowin6 (MITI Non-Linear Model):   0.0003
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6171
     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):  3.53E-014 Pa (2.65E-016 mm Hg)
      Log Koa (Koawin est  ): 25.586
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.49E+007 
           Octanol/air (Koa) model:  9.46E+012 
       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 = 435.2154 E-12 cm3/molecule-sec
          Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    17.695 Min
       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): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9.712E+004
          Log Koc:  4.987 
    
     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 = 0.930 (BCF = 8.503)
           log Kow used: 2.96 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.79E-025 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.233E+021  hours   (9.304E+019 days)
        Half-Life from Model Lake : 2.436E+022  hours   (1.015E+021 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.36  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.24  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       2.25e-008       0.564        1000       
       Water     10.9            1.44e+003    1000       
       Soil      88.8            2.88e+003    1000       
       Sediment  0.249           1.3e+004     0          
         Persistence Time: 2.66e+003 hr
    
    
    
    
                        

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