ChemSpider 2D Image | Methyl [(4Z)-1-(4-methoxyphenyl)-4-(1-{[3-(4-morpholinyl)propyl]amino}ethylidene)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate | C22H30N4O5

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

  • Molecular FormulaC22H30N4O5
  • Average mass430.497 Da
  • Monoisotopic mass430.221619 Da
  • ChemSpider ID5002191

  • 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-{[3-(4-morpholinyl)propyl]amino}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-[[3-(4-morpholinyl)propyl]amino]ethylidene]-5-oxo-, methyl ester, (4Z)- [ACD/Index Name]
Methyl [(4Z)-1-(4-methoxyphenyl)-4-(1-{[3-(4-morpholinyl)propyl]amino}ethylidene)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate [ACD/IUPAC Name]
Methyl-[(4Z)-1-(4-methoxyphenyl)-4-(1-{[3-(4-morpholinyl)propyl]amino}ethyliden)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetat [German] [ACD/IUPAC Name]
(Z)-methyl 2-(1-(4-methoxyphenyl)-4-(1-((3-morpholinopropyl)amino)ethylidene)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetate
{1-(4-Methoxy-phenyl)-4-[1-(3-morpholin-4-yl-propylamino)-ethylidene]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl}-acetic acid methyl ester
879058-47-6 [RN]
methyl ((4Z)-1-(4-methoxyphenyl)-4-{1-[(3-morpholin-4-ylpropyl)amino]ethylidene}-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetate
methyl [(4Z)-1-(4-methoxyphenyl)-4-(1-{[3-(morpholin-4-yl)propyl]amino}ethylidene)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate

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

ASN 15376455 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 567.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.0±32.9 °C
    Index of Refraction: 1.588
    Molar Refractivity: 115.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): -1.98
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.06
    ACD/KOC (pH 7.4): 20.00
    Polar Surface Area: 93 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 343.4±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-012  (Modified Grain method)
    Subcooled liquid VP: 5.68E-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):  51.03
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.720E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -17.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4499
   Biowin2 (Non-Linear Model)     :   0.2110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0909  (months      )
   Biowin4 (Primary Survey Model) :   3.2782  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2309
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9654
 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):  7.57E-008 Pa (5.68E-010 mm Hg)
  Log Koa (Koawin est  ): 19.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.6 
       Octanol/air (Koa) model:  1.24E+007 
   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 = 262.4886 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.339 Min
   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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1544
      Log Koc:  3.189 

 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 = 0.732 (BCF = 5.394)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.471E+016  hours   (1.446E+015 days)
    Half-Life from Model Lake : 3.786E+017  hours   (1.578E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       6.89e-010       0.94         1000       
   Water     26.3            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement