ChemSpider 2D Image | 4-hydroxyphenylbutazone | C19H20N2O3

4-hydroxyphenylbutazone

  • Molecular FormulaC19H20N2O3
  • Average mass324.374 Da
  • Monoisotopic mass324.147400 Da
  • ChemSpider ID91341

More details:

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

16860-43-8 [RN]
3,5-Pyrazolidinedione, 4-butyl-4-hydroxy-1,2-diphenyl- [ACD/Index Name]
4-Butyl-4-hydroxy-1,2-diphenyl-3,5-pyrazolidindion [German] [ACD/IUPAC Name]
4-Butyl-4-hydroxy-1,2-diphenyl-3,5-pyrazolidinedione [ACD/IUPAC Name]
4-Butyl-4-hydroxy-1,2-diphényl-3,5-pyrazolidinedione [French] [ACD/IUPAC Name]
4-Butyl-4-hydroxy-1,2-diphenylpyrazolidine-3,5-dione
4-hydroxyphenylbutazone
1,2-Diphenyl-4-butyl-4-hydroxypyrazolidine-3,5-dione
1246819-23-7 [RN]
17173-85-2 [RN]
More...

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

R4ROQ243U3 [DBID]
NSC 382672 [DBID]
NSC382672 [DBID]
UNII:R4ROQ243U3 [DBID]
UNII-R4ROQ243U3 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 462.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 233.4±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 90.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.54
ACD/KOC (pH 5.5): 383.19
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.53
ACD/KOC (pH 7.4): 383.12
Polar Surface Area: 61 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 258.2±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-013  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  165.8
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2742.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.020E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -7.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7738
   Biowin2 (Non-Linear Model)     :   0.8929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6126  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0456
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3354
 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):  3.64E-009 Pa (2.73E-011 mm Hg)
  Log Koa (Koawin est  ): 9.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  824 
       Octanol/air (Koa) model:  0.000617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.047 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1826 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  738.9
      Log Koc:  2.869 

 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 = 0.856 (BCF = 7.179)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.034E+006  hours   (4.308E+004 days)
    Half-Life from Model Lake : 1.128E+007  hours   (4.699E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.269           7.98         1000       
   Water     27.4            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 976 hr

Click to predict properties on the Chemicalize site


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