ChemSpider 2D Image | apricoxib | C19H20N2O3S

apricoxib

  • Molecular FormulaC19H20N2O3S
  • Average mass356.439 Da
  • Monoisotopic mass356.119476 Da
  • ChemSpider ID7995822

More details:






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

197904-84-0 [RN]
4-[2-(4-Ethoxyphenyl)-4-methyl-1H-pyrrol-1-yl]benzenesulfonamide [ACD/IUPAC Name]
4-[2-(4-Éthoxyphényl)-4-méthyl-1H-pyrrol-1-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-[2-(4-Ethoxyphenyl)-4-methyl-1H-pyrrol-1-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
5X5HB3VZ3Z
9036
apricoxib [French] [INN]
apricoxib [Spanish] [INN]
apricoxibum [Latin] [INN]
More...

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

CS-706 [DBID]
R-109339 [DBID]
TG01 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 555.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.6±32.9 °C
Index of Refraction: 1.611
Molar Refractivity: 99.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 519.21
ACD/KOC (pH 5.5): 3056.60
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 517.05
ACD/KOC (pH 7.4): 3043.87
Polar Surface Area: 83 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 285.5±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-011  (Modified Grain method)
    Subcooled liquid VP: 5.84E-009 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):  2.628
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32585 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.513E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -12.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7644
   Biowin2 (Non-Linear Model)     :   0.6841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0204
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3656
 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):  7.79E-007 Pa (5.84E-009 mm Hg)
  Log Koa (Koawin est  ): 16.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85 
       Octanol/air (Koa) model:  2.77E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.3094 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.496E+005
      Log Koc:  5.397 

 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 = 2.306 (BCF = 202.1)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.427E+010  hours   (2.678E+009 days)
    Half-Life from Model Lake : 7.011E+011  hours   (2.921E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       2.82e-005       1.24         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.07            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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