ChemSpider 2D Image | tilmacoxib | C16H19FN2O3S

tilmacoxib

  • Molecular FormulaC16H19FN2O3S
  • Average mass338.397 Da
  • Monoisotopic mass338.110046 Da
  • ChemSpider ID140082

More details:






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

180200-68-4 [RN]
4-(4-Cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorbenzolsulfonamid [German] [ACD/IUPAC Name]
4-(4-Cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorobenzenesulfonamide [ACD/IUPAC Name]
4-(4-Cyclohexyl-2-méthyl-1,3-oxazol-5-yl)-2-fluorobenzènesulfonamide [French] [ACD/IUPAC Name]
8033
Benzenesulfonamide, 4-(4-cyclohexyl-2-methyl-5-oxazolyl)-2-fluoro- [ACD/Index Name]
G6VI5P84SX
tilmacoxib [INN] [JAN] [USAN]
tilmacoxib [French] [INN]
tilmacoxib [Spanish] [INN]
More...

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

JTE-522 [DBID]
JTP-19605 [DBID]
D01974 [DBID]
RWJ-57504 [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the class of 1,3-oxazoles that is that is 1,3-oxazole which is substituted at positions 2, 4 and 5 by methyl, cyclohexyl, and 3-fluoro-4-sulfamoylphenyl groups, respectively. ChEBI CHEBI:73041

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

Density: 1.3±0.1 g/cm3
Boiling Point: 500.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.5±32.9 °C
Index of Refraction: 1.561
Molar Refractivity: 84.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 82.42
ACD/KOC (pH 5.5): 818.59
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.67
ACD/KOC (pH 7.4): 811.17
Polar Surface Area: 95 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 261.4±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.89E-007 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):  3.264
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7415 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.970E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -8.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1142
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8947  (months      )
   Biowin4 (Primary Survey Model) :   3.2359  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1222
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5034
 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):  2.52E-005 Pa (1.89E-007 mm Hg)
  Log Koa (Koawin est  ): 12.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.458 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1434 E-12 cm3/molecule-sec
      Half-Life =     0.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.144E+005
      Log Koc:  5.497 

 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 = 2.319 (BCF = 208.3)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.881E+006  hours   (4.117E+005 days)
    Half-Life from Model Lake : 1.078E+008  hours   (4.491E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.00358         12.7         1000       
   Water     8.65            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.13            1.3e+004     0          
     Persistence Time: 2.88e+003 hr




                    

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