ChemSpider 2D Image | γ-Hydroxy Phenylbutazone | C19H20N2O3

γ-Hydroxy Phenylbutazone

  • Molecular FormulaC19H20N2O3
  • Average mass324.374 Da
  • Monoisotopic mass324.147400 Da
  • ChemSpider ID107782

More details:

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

15608-29-4 [RN]
3,5-Pyrazolidinedione, 4-(3-hydroxybutyl)-1,2-diphenyl- [ACD/Index Name]
4-(3-Hydroxybutyl)-1,2-diphenyl-3,5-pyrazolidindion [German] [ACD/IUPAC Name]
4-(3-Hydroxybutyl)-1,2-diphenyl-3,5-pyrazolidinedione [ACD/IUPAC Name]
4-(3-Hydroxybutyl)-1,2-diphényl-3,5-pyrazolidinedione [French] [ACD/IUPAC Name]
4-(3-hydroxybutyl)-1,2-diphenylpyrazolidine-3,5-dione
568-76-3 [RN]
γ-Hydroxy Phenylbutazone
??-Hydroxy Phenylbutazone
?-Hydroxy Phenylbutazone
More...

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

BM 11 [DBID]
BRN 0309214 [DBID]
G 28231 [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: 467.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 236.6±26.5 °C
Index of Refraction: 1.609
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: 1.31
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 20.34
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 61 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 260.7±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-013  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  178
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3129.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.189E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -11.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0080
   Biowin2 (Non-Linear Model)     :   0.9576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0514
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2969
 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):  2.64E-009 Pa (1.98E-011 mm Hg)
  Log Koa (Koawin est  ): 12.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+003 
       Octanol/air (Koa) model:  2.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2445 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.189 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    :  738.7
      Log Koc:  2.868 

 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 = 0.178 (BCF = 1.508)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.394E+009  hours   (1.831E+008 days)
    Half-Life from Model Lake : 4.793E+010  hours   (1.997E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.0943          6.38         1000       
   Water     25.4            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0958          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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