ChemSpider 2D Image | Kebuzone | C19H18N2O3

Kebuzone

  • Molecular FormulaC19H18N2O3
  • Average mass322.358 Da
  • Monoisotopic mass322.131744 Da
  • ChemSpider ID3692

More details:

Featured data source
The Merck Index Online

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

1,2-Diphenyl-4-(g-ketobutyl)-3,5-pyrazolidinedione
212-715-7 [EINECS]
3,5-Pyrazolidinedione, 4-(3-oxobutyl)-1,2-diphenyl- [ACD/Index Name]
4-(3-Oxobutyl)-1,2-diphenyl-3,5-pyrazolidindion [German] [ACD/IUPAC Name]
4-(3-Oxobutyl)-1,2-diphenyl-3,5-pyrazolidinedione [ACD/IUPAC Name]
4-(3-Oxobutyl)-1,2-diphényl-3,5-pyrazolidinedione [French] [ACD/IUPAC Name]
4-(3-Oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione
853-34-9 [RN]
Cetophenylbutazone
kebuzona [Spanish] [INN]
More...

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

2444 [DBID]
4VD83UL6Y6 [DBID]
BRN 0308507 [DBID]
D01567 [DBID]
UNII:4VD83UL6Y6 [DBID]
UNII-4VD83UL6Y6 [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: 462.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 199.5±18.9 °C
Index of Refraction: 1.599
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.57
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 259.9±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-011  (Modified Grain method)
    Subcooled liquid VP: 7.71E-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):  500.1
       log Kow used: 1.47 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  174 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1245.7 mg/L
    Wat Sol (Exper. database match) =  174.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.004E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -9.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8571
   Biowin2 (Non-Linear Model)     :   0.8287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0647
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0619
 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):  1.03E-006 Pa (7.71E-009 mm Hg)
  Log Koa (Koawin est  ): 11.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92 
       Octanol/air (Koa) model:  0.0706 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.85 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8618 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1381
      Log Koc:  3.140 

 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 = 0.435 (BCF = 2.721)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.188E+008  hours   (1.745E+007 days)
    Half-Life from Model Lake : 4.569E+009  hours   (1.904E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.00485         6.28         1000       
   Water     33.6            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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