ChemSpider 2D Image | (4E)-4-({[2-(4-Methoxyphenyl)ethyl]amino}methylene)-2-(4-nitrophenyl)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one | C25H22N4O4

(4E)-4-({[2-(4-Methoxyphenyl)ethyl]amino}methylene)-2-(4-nitrophenyl)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC25H22N4O4
  • Average mass442.467 Da
  • Monoisotopic mass442.164093 Da
  • ChemSpider ID4660063
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-4-({[2-(4-Methoxyphenyl)ethyl]amino}methylen)-2-(4-nitrophenyl)-5-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4E)-4-({[2-(4-Methoxyphenyl)ethyl]amino}methylene)-2-(4-nitrophenyl)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4E)-4-({[2-(4-Méthoxyphényl)éthyl]amino}méthylène)-2-(4-nitrophényl)-5-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2,4-dihydro-4-[[[2-(4-methoxyphenyl)ethyl]amino]methylene]-2-(4-nitrophenyl)-5-phenyl-, (4E)- [ACD/Index Name]
(4E)-4-({[2-(4-methoxyphenyl)ethyl]amino}methylidene)-2-(4-nitrophenyl)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one
(4E)-4-[[2-(4-methoxyphenyl)ethylamino]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
373374-57-3 [RN]
4-({[2-(4-Methoxyphenyl)ethyl]amino}methylene)-2-(4-nitrophenyl)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
4-{[2-(4-Methoxy-phenyl)-ethylamino]-methylene}-2-(4-nitro-phenyl)-5-phenyl-2,4-dihydro-pyrazol-3-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 621.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.9±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 125.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 115.38
ACD/KOC (pH 5.5): 679.29
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 496.48
ACD/KOC (pH 7.4): 2922.96
Polar Surface Area: 100 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 349.1±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-014  (Modified Grain method)
    Subcooled liquid VP: 1.58E-011 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):  0.03775
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067204 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 :   4.03E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.750E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -14.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7004
   Biowin2 (Non-Linear Model)     :   0.4878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9652  (months      )
   Biowin4 (Primary Survey Model) :   3.1577  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4562
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2940
 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):  2.11E-009 Pa (1.58E-011 mm Hg)
  Log Koa (Koawin est  ): 19.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+003 
       Octanol/air (Koa) model:  1.42E+007 
   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 = 125.9577 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.019 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.129E+006
      Log Koc:  6.053 

 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 = 3.135 (BCF = 1366)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.056E+013  hours   (1.273E+012 days)
    Half-Life from Model Lake : 3.334E+014  hours   (1.389E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       1.69e-005       2.01         1000       
   Water     6.23            1.44e+003    1000       
   Soil      75.6            2.88e+003    1000       
   Sediment  18.2            1.3e+004     0          
     Persistence Time: 3.48e+003 hr




                    

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