ChemSpider 2D Image | (4Z)-5-(4-Methoxyphenyl)-2-(4-nitrophenyl)-4-{[(2,2,6,6-tetramethyl-4-piperidinyl)amino]methylene}-2,4-dihydro-3H-pyrazol-3-one | C26H31N5O4

(4Z)-5-(4-Methoxyphenyl)-2-(4-nitrophenyl)-4-{[(2,2,6,6-tetramethyl-4-piperidinyl)amino]methylene}-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC26H31N5O4
  • Average mass477.555 Da
  • Monoisotopic mass477.237610 Da
  • ChemSpider ID4665341

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-5-(4-Methoxyphenyl)-2-(4-nitrophenyl)-4-{[(2,2,6,6-tetramethyl-4-piperidinyl)amino]methylen}-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4Z)-5-(4-Methoxyphenyl)-2-(4-nitrophenyl)-4-{[(2,2,6,6-tetramethyl-4-piperidinyl)amino]methylene}-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4Z)-5-(4-Méthoxyphényl)-2-(4-nitrophényl)-4-{[(2,2,6,6-tétraméthyl-4-pipéridinyl)amino]méthylène}-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2,4-dihydro-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2,2,6,6-tetramethyl-4-piperidinyl)amino]methylene]-, (4Z)- [ACD/Index Name]
5-(4-Methoxyphenyl)-2-(4-nitrophenyl)-4-{[(2,2,6,6-tetramethyl-4-piperidinyl)amino]methylene}-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 601.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.5±34.3 °C
Index of Refraction: 1.625
Molar Refractivity: 133.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.43
Polar Surface Area: 112 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 377.0±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-014  (Modified Grain method)
    Subcooled liquid VP: 6.92E-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):  0.04986
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5664 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 :   2.72E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.424E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -16.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2869
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5407  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9071  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3733
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9492
 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):  9.23E-010 Pa (6.92E-012 mm Hg)
  Log Koa (Koawin est  ): 21.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E+003 
       Octanol/air (Koa) model:  8.39E+008 
   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 = 203.2190 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 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    :  1.058E+006
      Log Koc:  6.025 

 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 = 2.826 (BCF = 669.7)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.704E+015  hours   (1.96E+014 days)
    Half-Life from Model Lake : 5.132E+016  hours   (2.138E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       1.08e-007       1.25         1000       
   Water     3.49            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  6.44            3.89e+004    0          
     Persistence Time: 8.68e+003 hr

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