ChemSpider 2D Image | 4-[(4-methoxyanilino)(phenyl)methylidene]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one | C24H21N3O2

4-[(4-methoxyanilino)(phenyl)methylidene]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

  • Molecular FormulaC24H21N3O2
  • Average mass383.442 Da
  • Monoisotopic mass383.163391 Da
  • ChemSpider ID4653319

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-{[(4-Methoxyphenyl)amino](phenyl)methylen}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4Z)-4-{[(4-Methoxyphenyl)amino](phenyl)methylene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4Z)-4-{[(4-Méthoxyphényl)amino](phényl)méthylène}-5-méthyl-2-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2,4-dihydro-4-[[(4-methoxyphenyl)amino]phenylmethylene]-5-methyl-2-phenyl-, (4Z)- [ACD/Index Name]
4-[(4-methoxyanilino)(phenyl)methylidene]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
(4Z)-4-{[(4-METHOXYPHENYL)AMINO](PHENYL)METHYLIDENE}-5-METHYL-2-PHENYLPYRAZOL-3-ONE
4-{[(4-methoxyphenyl)amino]phenylmethylene}-3-methyl-1-phenyl-1,2-diazolin-5-one

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

ZINC04347714 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 528.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.7±32.9 °C
Index of Refraction: 1.620
Molar Refractivity: 114.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 13.83
ACD/KOC (pH 5.5): 81.64
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 300.33
ACD/KOC (pH 7.4): 1772.61
Polar Surface Area: 54 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 326.9±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-012  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.07336
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.666E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -12.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7193
   Biowin2 (Non-Linear Model)     :   0.8180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2027  (months      )
   Biowin4 (Primary Survey Model) :   3.2730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2752
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3225
 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):  1.44E-007 Pa (1.08E-009 mm Hg)
  Log Koa (Koawin est  ): 17.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.8 
       Octanol/air (Koa) model:  1.16E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.2460 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.706 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
   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    :  6.335E+005
      Log Koc:  5.802 

 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 = 3.558 (BCF = 3616)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.514E+010  hours   (2.714E+009 days)
    Half-Life from Model Lake : 7.106E+011  hours   (2.961E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       7.22e-005       2.71         1000       
   Water     3.93            1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  35.6            1.3e+004     0          
     Persistence Time: 4.35e+003 hr

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