ChemSpider 2D Image | 4-((5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene)-3-methyl-1-phenyl-5-oxo-4,5-dihydro-1H-pyrazole | C21H18N4O2

4-((5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene)-3-methyl-1-phenyl-5-oxo-4,5-dihydro-1H-pyrazole

  • Molecular FormulaC21H18N4O2
  • Average mass358.393 Da
  • Monoisotopic mass358.142975 Da
  • ChemSpider ID10840619
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-4-[(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylen]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4Z)-4-[(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4Z)-4-[(5-Hydroxy-3-méthyl-1-phényl-1H-pyrazol-4-yl)méthylène]-5-méthyl-2-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2,4-dihydro-4-[(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-5-methyl-2-phenyl-, (4Z)- [ACD/Index Name]
4-((5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene)-3-methyl-1-phenyl-5-oxo-4,5-dihydro-1H-pyrazole
(4Z)-4-[(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
(4Z)-4-[(5-HYDROXY-3-METHYL-1-PHENYLPYRAZOL-4-YL)METHYLIDENE]-5-METHYL-2-PHENYLPYRAZOL-3-ONE
(Z)-4-((5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one
2,4-dihydro-4-[(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-5-methyl-2-phenyl-3H-pyrazol-3-one
4-(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-ylmethylene)-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 547.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 284.8±32.9 °C
Index of Refraction: 1.668
Molar Refractivity: 104.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 229.21
ACD/KOC (pH 5.5): 1696.25
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 115.32
ACD/KOC (pH 7.4): 853.43
Polar Surface Area: 71 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 280.3±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-013  (Modified Grain method)
    Subcooled liquid VP: 6.57E-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):  0.1814
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.695E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -16.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0036
   Biowin2 (Non-Linear Model)     :   0.9527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1596
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1260
 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):  8.76E-009 Pa (6.57E-011 mm Hg)
  Log Koa (Koawin est  ): 21.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  342 
       Octanol/air (Koa) model:  1.49E+009 
   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 =  82.6622 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.553 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    :  1.032E+005
      Log Koc:  5.014 

 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 = 3.342 (BCF = 2196)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.542E+015  hours   (6.423E+013 days)
    Half-Life from Model Lake : 1.682E+016  hours   (7.007E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       8.67e-008       2.51         1000       
   Water     6.83            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  26.5            8.1e+003     0          
     Persistence Time: 2.47e+003 hr




                    

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