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Search term: IJWPAFMIFNSIGD (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Polmacoxib | C18H16FNO4S

Polmacoxib

  • Molecular FormulaC18H16FNO4S
  • Average mass361.387 Da
  • Monoisotopic mass361.078400 Da
  • ChemSpider ID8017569

More details:

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

301692-76-2 [RN]
4-[3-(3-Fluorophenyl)-5,5-dimethyl-4-oxo-4,5-dihydro-2-furanyl]benzenesulfonamide [ACD/IUPAC Name]
4-[3-(3-Fluorophényl)-5,5-diméthyl-4-oxo-4,5-dihydro-2-furanyl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl]benzenesulfonamide
4-[3-(3-Fluoro-phenyl)-5,5-dimethyl-4-oxo-4,5-dihydro-furan-2-yl]-benzenesulfonamide
4-[3-(3-Fluorphenyl)-5,5-dimethyl-4-oxo-4,5-dihydro-2-furanyl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[3-(3-fluorophenyl)-4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl]- [ACD/Index Name]
CG100649
IJ34D6YPAO
Polmacoxib [INN] [USAN]
More...

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

9898 [DBID]
949 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 527.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 273.0±32.9 °C
    Index of Refraction: 1.602
    Molar Refractivity: 91.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 33.85
    ACD/KOC (pH 5.5): 432.93
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.79
    ACD/KOC (pH 7.4): 432.28
    Polar Surface Area: 95 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 265.5±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-010  (Modified Grain method)
    Subcooled liquid VP: 3.56E-008 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):  43.8
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.157 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.136E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -10.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7590
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7503  (months      )
   Biowin4 (Primary Survey Model) :   3.1544  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0922
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0699
 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):  4.75E-006 Pa (3.56E-008 mm Hg)
  Log Koa (Koawin est  ): 12.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.4490 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.969 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   126.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Min
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1579
      Log Koc:  3.198 

 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 = 1.177 (BCF = 15.03)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.049E+008  hours   (2.52E+007 days)
    Half-Life from Model Lake : 6.599E+009  hours   (2.75E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.000365        0.196        1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

    Click to predict properties on the Chemicalize site


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