ChemSpider 2D Image | Methyl {(4Z)-1-(4-methoxyphenyl)-4-[1-(4-morpholinylamino)ethylidene]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl}acetate | C19H24N4O5

Methyl {(4Z)-1-(4-methoxyphenyl)-4-[1-(4-morpholinylamino)ethylidene]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl}acetate

  • Molecular FormulaC19H24N4O5
  • Average mass388.418 Da
  • Monoisotopic mass388.174683 Da
  • ChemSpider ID12267083
  • Double-bond stereo - Double-bond stereo


More details:






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

{(4Z)-1-(4-Méthoxyphényl)-4-[1-(4-morpholinylamino)éthylidène]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl}acétate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-3-acetic acid, 4,5-dihydro-1-(4-methoxyphenyl)-4-[1-(4-morpholinylamino)ethylidene]-5-oxo-, methyl ester, (4Z)- [ACD/Index Name]
Methyl {(4Z)-1-(4-methoxyphenyl)-4-[1-(4-morpholinylamino)ethylidene]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl}acetate [ACD/IUPAC Name]
Methyl-{(4Z)-1-(4-methoxyphenyl)-4-[1-(4-morpholinylamino)ethyliden]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl}acetat [German] [ACD/IUPAC Name]
{1-(4-Methoxy-phenyl)-4-[1-(morpholin-4-ylamino)-ethylidene]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl}-acetic acid methyl ester
884423-87-4 [RN]
methyl {(4Z)-1-(4-methoxyphenyl)-4-[1-(morpholin-4-ylamino)ethylidene]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl}acetate
methyl 2-[(4Z)-1-(4-methoxyphenyl)-4-[1-(morpholin-4-ylamino)ethylidene]-5-oxopyrazol-3-yl]acetate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 510.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.4±32.9 °C
    Index of Refraction: 1.606
    Molar Refractivity: 101.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.91
    ACD/LogD (pH 5.5): -0.85
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.13
    ACD/LogD (pH 7.4): 0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.69
    Polar Surface Area: 93 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 295.2±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) =  1.12
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  531.04  (Adapted Stein & Brown method)
        Melting Pt (deg C):  227.10  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.03E-011  (Modified Grain method)
        Subcooled liquid VP: 4.46E-009 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):  401.5
           log Kow used: 1.12 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9.7894e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.68E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.857E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.12  (KowWin est)
      Log Kaw used:  -16.823  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.943
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5214
       Biowin2 (Non-Linear Model)     :   0.5966
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4142  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5837  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1135
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1458
     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):  5.95E-007 Pa (4.46E-009 mm Hg)
      Log Koa (Koawin est  ): 17.943
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.04 
           Octanol/air (Koa) model:  2.15E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.995 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 173.7075 E-12 cm3/molecule-sec
          Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.739 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
          Half-Life =     1.007 Days (at 7E11 mol/cm3)
          Half-Life =     24.179 Hrs
       Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  436.1
          Log Koc:  2.640 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.049E-003  L/mol-sec
      Kb Half-Life at pH 8:       5.424  years  
      Kb Half-Life at pH 7:      54.237  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.160 (BCF = 1.445)
           log Kow used: 1.12 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.68E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.136E+015  hours   (1.307E+014 days)
        Half-Life from Model Lake : 3.421E+016  hours   (1.425E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.90  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.81  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       1.39e-009       1.39         1000       
       Water     39.2            900          1000       
       Soil      60.7            1.8e+003     1000       
       Sediment  0.0851          8.1e+003     0          
         Persistence Time: 1.08e+003 hr
    
    
    
    
                        

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