ChemSpider 2D Image | Cimicoxib | C16H13ClFN3O3S


  • Molecular FormulaC16H13ClFN3O3S
  • Average mass381.809 Da
  • Monoisotopic mass381.035004 Da
  • ChemSpider ID184745

More details:

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

4-[4-Chlor-5-(3-fluor-4-methoxyphenyl)-1H-imidazol-1-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-[4-Chloro-5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]benzenesulfonamide [ACD/IUPAC Name]
4-[4-Chloro-5-(3-fluoro-4-méthoxyphényl)-1H-imidazol-1-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]- [ACD/Index Name]
265114-23-6 [RN]
31991-54-5 [RN]

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

UR-8880 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 593.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 312.5±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 93.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.21
ACD/KOC (pH 5.5): 463.32
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.06
ACD/KOC (pH 7.4): 461.47
Polar Surface Area: 96 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 53.8±7.0 dyne/cm
Molar Volume: 255.0±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-012  (Modified Grain method)
    Subcooled liquid VP: 5.83E-010 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):  13.5
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.415E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -12.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2947
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6838  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2221  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1388
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2312
 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):  7.77E-008 Pa (5.83E-010 mm Hg)
  Log Koa (Koawin est  ): 15.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.6 
       Octanol/air (Koa) model:  1.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5491 E-12 cm3/molecule-sec
      Half-Life =     0.852 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.476E+004
      Log Koc:  4.394 

 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 = 1.525 (BCF = 33.5)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.724E+011  hours   (1.135E+010 days)
    Half-Life from Model Lake : 2.972E+012  hours   (1.238E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       2.31e-005       20.5         1000       
   Water     7.65            4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  0.164           3.89e+004    0          
     Persistence Time: 6.14e+003 hr


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