ChemSpider 2D Image | Tepoxalin | C20H20ClN3O3

Tepoxalin

  • Molecular FormulaC20H20ClN3O3
  • Average mass385.844 Da
  • Monoisotopic mass385.119324 Da
  • ChemSpider ID53906

More details:

Featured data source
The Merck Index Online

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

103475-41-8 [RN]
1H-Pyrazole-3-propanamide, 5-(4-chlorophenyl)-N-hydroxy-1-(4-methoxyphenyl)-N-methyl- [ACD/Index Name]
3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-3-yl]-N-hydroxy-N-methylpropanamide [ACD/IUPAC Name]
3-[5-(4-Chlorophényl)-1-(4-méthoxyphényl)-1H-pyrazol-3-yl]-N-hydroxy-N-méthylpropanamide [French] [ACD/IUPAC Name]
3-[5-(4-Chlorphenyl)-1-(4-methoxyphenyl)-1H-pyrazol-3-yl]-N-hydroxy-N-methylpropanamid [German] [ACD/IUPAC Name]
Tepoxalin [INN] [USAN] [Wiki]
Tepoxalin [USAN:INN] [INN] [USAN]
Tepoxalina [Spanish]
Tepoxaline [French]
Tepoxalinum [Latin]
More...

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

6198 [DBID]
TZ4OX61974 [DBID]
AIDS025349 [DBID]
AIDS-025349 [DBID]
ORF 20485 [DBID]
ORF-20485 [DBID]
RWJ 20485 [DBID]
RWJ-20485 [DBID]
UNII:TZ4OX61974 [DBID]
UNII-TZ4OX61974 [DBID]
  • Miscellaneous

    • Chemical Class:

      A hydroxamic acid obtained by formal condensation of the carboxy group of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid with the amino group of <element>N</element>-methylhydrox ylamine. It is used in veterinary medicine for the control of pain and inflammation caused by musculoskeletal disorders such as hip dysplasia and arthritis in dogs. ChEBI CHEBI:76277
      A hydroxamic acid obtained by formal condensation of the carboxy group of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid with the amino group of N-methylhydroxylamine. It is used in veterinary medicine for the control of pain and inflammation caused by musculoskeletal disorders such as hip dysplasia and arthritis in dogs. ChEBI CHEBI:76277

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 573.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 300.3±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 105.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 265.56
ACD/KOC (pH 5.5): 1891.43
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 259.66
ACD/KOC (pH 7.4): 1849.36
Polar Surface Area: 68 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 303.8±7.0 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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-015  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  4.297
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.018E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -17.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5680
   Biowin2 (Non-Linear Model)     :   0.1597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0069  (months      )
   Biowin4 (Primary Survey Model) :   3.1343  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1659
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5020
 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):  1.91E-010 Pa (1.43E-012 mm Hg)
  Log Koa (Koawin est  ): 21.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E+004 
       Octanol/air (Koa) model:  3.74E+008 
   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 = 151.7421 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 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    :  9.509E+004
      Log Koc:  4.978 

 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 = 1.951 (BCF = 89.34)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.602E+016  hours   (1.084E+015 days)
    Half-Life from Model Lake : 2.839E+017  hours   (1.183E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       2.18e-007       1.69         1000       
   Water     9.31            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.689           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

Click to predict properties on the Chemicalize site


Advertisement