ChemSpider 2D Image | 4-{[3-(4-Bromophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-5-methyl-2,4-dihydro-3H-pyrazol-3-one | C20H15BrN4O

4-{[3-(4-Bromophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-5-methyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC20H15BrN4O
  • Average mass407.263 Da
  • Monoisotopic mass406.042908 Da
  • ChemSpider ID3817691

More details:

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

3H-Pyrazol-3-one, 4-[[3-(4-bromophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene]-2,4-dihydro-5-methyl- [ACD/Index Name]
4-{[3-(4-Bromophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-5-methyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
4-{[3-(4-Bromophényl)-1-phényl-1H-pyrazol-4-yl]méthylène}-5-méthyl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
4-{[3-(4-Bromphenyl)-1-phenyl-1H-pyrazol-4-yl]methylen}-5-methyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.699
Molar Refractivity: 105.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 737.51
ACD/KOC (pH 5.5): 3929.52
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 733.68
ACD/KOC (pH 7.4): 3909.16
Polar Surface Area: 59 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 274.3±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-014  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  0.2459
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.233E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -14.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5714
   Biowin2 (Non-Linear Model)     :   0.0658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1852  (months      )
   Biowin4 (Primary Survey Model) :   3.1115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2439
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0531
 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):  1.97E-009 Pa (1.48E-011 mm Hg)
  Log Koa (Koawin est  ): 19.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+003 
       Octanol/air (Koa) model:  8.87E+006 
   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 =  61.7465 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.079 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.584E+005
      Log Koc:  5.554 

 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 = 2.952 (BCF = 895)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.176E+013  hours   (1.323E+012 days)
    Half-Life from Model Lake : 3.465E+014  hours   (1.444E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       1.78e-005       3.16         1000       
   Water     7.06            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

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