ChemSpider 2D Image | 1-phenyl-3-methyl-4-benzoyl-5-pyrazolone | C17H14N2O2

1-phenyl-3-methyl-4-benzoyl-5-pyrazolone

  • Molecular FormulaC17H14N2O2
  • Average mass278.305 Da
  • Monoisotopic mass278.105530 Da
  • ChemSpider ID88169

More details:

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

1-phenyl-3-methyl-4-benzoyl-5-pyrazolone
2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl-
3H-Pyrazol-3-one, 4-benzoyl-2,4-dihydro-5-methyl-2-phenyl- [ACD/Index Name]
4551-69-3 [RN]
4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
4-Benzoyl-5-méthyl-2-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
(4R)-4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4S)-4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

13010_FLUKA [DBID]
CBDivE_005871 [DBID]
CDS1_002741 [DBID]
ChemDiv1_018997 [DBID]
DivK1c_003781 [DBID]
MLS000589507 [DBID]
NSC144647 [DBID]
SMR000212868 [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: 480.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.2±26.8 °C
Index of Refraction: 1.630
Molar Refractivity: 81.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 15.66
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.95
Polar Surface Area: 50 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 229.9±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 5.99E-007 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):  3.45
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.345 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.263E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -9.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8781
   Biowin2 (Non-Linear Model)     :   0.9004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0969
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1139
 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):  7.99E-005 Pa (5.99E-007 mm Hg)
  Log Koa (Koawin est  ): 13.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0376 
       Octanol/air (Koa) model:  10.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.576 
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2203 E-12 cm3/molecule-sec
      Half-Life =     0.703 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1589
      Log Koc:  3.201 

 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 = 1.775 (BCF = 59.57)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.139E+007  hours   (3.391E+006 days)
    Half-Life from Model Lake : 8.879E+008  hours   (3.7E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.000241        16.9         1000       
   Water     10.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  5.07            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

Click to predict properties on the Chemicalize site


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