ChemSpider 2D Image | (4E)-4-(4-Hydroxy-3-methoxybenzylidene)-5-(4-morpholinyl)-2-(4-nitrophenyl)-2,4-dihydro-3H-pyrazol-3-one | C21H20N4O6

(4E)-4-(4-Hydroxy-3-methoxybenzylidene)-5-(4-morpholinyl)-2-(4-nitrophenyl)-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC21H20N4O6
  • Average mass424.407 Da
  • Monoisotopic mass424.138275 Da
  • ChemSpider ID21336465

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-(4-Hydroxy-3-methoxybenzyliden)-5-(4-morpholinyl)-2-(4-nitrophenyl)-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4E)-4-(4-Hydroxy-3-methoxybenzylidene)-5-(4-morpholinyl)-2-(4-nitrophenyl)-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4E)-4-(4-Hydroxy-3-méthoxybenzylidène)-5-(4-morpholinyl)-2-(4-nitrophényl)-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
(4E)-4-(4-hydroxy-3-methoxybenzylidene)-5-(morpholin-4-yl)-2-(4-nitrophenyl)-2,4-dihydro-3H-pyrazol-3-one
3H-Pyrazol-3-one, 2,4-dihydro-4-[(4-hydroxy-3-methoxyphenyl)methylene]-5-(4-morpholinyl)-2-(4-nitrophenyl)-, (4E)- [ACD/Index Name]
(E)-4-(4-hydroxy-3-methoxybenzylidene)-3-morpholino-1-(4-nitrophenyl)-1H-pyrazol-5(4H)-one
312916-24-8 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 632.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.0±3.0 kJ/mol
    Flash Point: 336.5±34.3 °C
    Index of Refraction: 1.670
    Molar Refractivity: 110.1±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 1.28
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 8.83
    ACD/KOC (pH 5.5): 165.44
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.60
    ACD/KOC (pH 7.4): 161.13
    Polar Surface Area: 120 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 60.4±7.0 dyne/cm
    Molar Volume: 294.7±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-015  (Modified Grain method)
    Subcooled liquid VP: 2.23E-012 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):  6.542
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2168.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.311E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -20.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1408
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0813  (months      )
   Biowin4 (Primary Survey Model) :   3.2341  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3341
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6777
 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):  2.97E-010 Pa (2.23E-012 mm Hg)
  Log Koa (Koawin est  ): 22.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+004 
       Octanol/air (Koa) model:  1.19E+010 
   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 = 200.8586 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.217E+004
      Log Koc:  4.085 

 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 = 1.219 (BCF = 16.56)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.732E+018  hours   (3.222E+017 days)
    Half-Life from Model Lake : 8.435E+019  hours   (3.515E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       6.63e-010       1.16         1000       
   Water     14.8            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.124           1.3e+004     0          
     Persistence Time: 2.36e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement