ChemSpider 2D Image | 1-phenyl-3-methyl-4-benzoylpyrazol-5-one | C17H14N2O2

1-phenyl-3-methyl-4-benzoylpyrazol-5-one

  • Molecular FormulaC17H14N2O2
  • Average mass278.305 Da
  • Monoisotopic mass278.105530 Da
  • ChemSpider ID315052

More details:

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

1-phenyl-3-methyl-4-benzoylpyrazol-5-one
224-918-8 [EINECS]
3H-Pyrazol-3-one, 4-benzoyl-1,2-dihydro-5-methyl-2-phenyl- [ACD/Index Name]
4551-69-3 [RN]
4-benzoyl-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one
4-Benzoyl-5-methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
4-Benzoyl-5-methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
4-Benzoyl-5-méthyl-2-phényl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
[4551-69-3] [RN]
1-phenyl-3-methyl-4-benzoyl-5-pyrazolone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Maybridge1_004190 [DBID]
ZINC00155342 [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: 415.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 204.9±31.5 °C
Index of Refraction: 1.630
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.57
ACD/KOC (pH 5.5): 393.08
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.57
ACD/KOC (pH 7.4): 393.08
Polar Surface Area: 49 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 222.8±3.0 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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-009  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  194.8
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1495e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.647E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -11.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.234
      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)    :  -0.2885
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1533
 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):  3.65E-005 Pa (2.74E-007 mm Hg)
  Log Koa (Koawin est  ): 14.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0821 
       Octanol/air (Koa) model:  42.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.748 
       Mackay model           :  0.868 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.4150 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1194
      Log Koc:  3.077 

 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 = 0.195 (BCF = 1.568)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.845E+010  hours   (1.602E+009 days)
    Half-Life from Model Lake : 4.195E+011  hours   (1.748E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       1.16e-006       2.67         1000       
   Water     19              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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