ChemSpider 2D Image | Suxibuzone | C24H26N2O6

Suxibuzone

  • Molecular FormulaC24H26N2O6
  • Average mass438.473 Da
  • Monoisotopic mass438.179077 Da
  • ChemSpider ID5169

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

248-477-6 [EINECS]
27470-51-5 [RN]
2955
4-[(4-Butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methoxy]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[(4-Butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methoxy]-4-oxobutansäure [German] [ACD/IUPAC Name]
4-[(4-Butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid
86TDZ5WP2B
Acide 4-[(4-butyl-3,5-dioxo-1,2-diphényl-4-pyrazolidinyl)méthoxy]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic Acid Mono[[4-butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl]methyl] Ester
Butanedioic acid, mono[(4-butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methyl] ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE 17 [DBID]
AE-17 [DBID]
BRN 0904563 [DBID]
D01289 [DBID]
DivK1c_000171 [DBID]
KBio1_000171 [DBID]
KBio2_000801 [DBID]
KBio2_003369 [DBID]
KBio2_005937 [DBID]
KBio3_001547 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      COX inhibitor TargetMol T0319
    • Chemical Class:

      A pyrazolidine that is phenylbutazone which is substituted by a 3-carboxypropanoylmethyl group at the 4-position. Suxibuzone is a prodrug for phenylbutazone and is commonly used as an anti-inflammator y drug in horses. ChEBI CHEBI:32173
    • Drug Status:

      INN, BAN, JAN Microsource [01501157]
    • Compound Source:

      synthetic Microsource [01501157]
    • Bio Activity:

      Neuroscience TargetMol T0319
      Others MedChem Express HY-B1079
      Prostaglandin G/H synthase TargetMol T0319
      Suxibuzone is a drug used for joint and muscular pain, is a prodrug of the non steroidal anti inflammatory drug Phenylbutazone. MedChem Express , HY-B1079
      Suxibuzone is a drug used for joint and muscular pain, is a prodrug of the non steroidal anti inflammatory drug Phenylbutazone.; MedChem Express HY-B1079
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 590.1±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 310.7±31.8 °C
Index of Refraction: 1.579
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 3.90
ACD/KOC (pH 5.5): 42.29
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 346.4±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-015  (Modified Grain method)
    Subcooled liquid VP: 4.05E-012 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):  2.88
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.176E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -14.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9663
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8652  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9551  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3793
   Biowin6 (MITI Non-Linear Model):   0.0866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1012
 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):  5.4E-010 Pa (4.05E-012 mm Hg)
  Log Koa (Koawin est  ): 17.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E+003 
       Octanol/air (Koa) model:  5.33E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6085 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.241 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    :  2258
      Log Koc:  3.354 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.919E-002  L/mol-sec
  Kb Half-Life at pH 8:     274.778  days   
  Kb Half-Life at pH 7:       7.523  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.98E+012  hours   (2.492E+011 days)
    Half-Life from Model Lake : 6.524E+013  hours   (2.718E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.00158         6.48         1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.452           3.24e+003    0          
     Persistence Time: 779 hr




                    

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