ChemSpider 2D Image | Aceclofenac | C16H13Cl2NO4

Aceclofenac

  • Molecular FormulaC16H13Cl2NO4
  • Average mass354.185 Da
  • Monoisotopic mass353.022156 Da
  • ChemSpider ID64809

More details:

Featured data source
The Merck Index Online

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

(2-{2-[(2,6-Dichlorophenyl)amino]phenyl}acetoxy)acetic acid [ACD/IUPAC Name]
(2-{2-[(2,6-Dichlorphenyl)amino]phenyl}acetoxy)essigsäure [German] [ACD/IUPAC Name]
2-[(2,6-Dichlorophenyl)amino]benzeneacetic Acid Carboxymethyl Ester
2-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]acetic acid
89796-99-6 [RN]
Aceclofenac [BAN] [INN] [JAN] [Wiki]
acéclofénac [French] [INN]
Aceclofenaco [Spanish] [INN]
Aceclofenacum [Latin] [INN]
Acide (2-{2-[(2,6-dichlorophényl)amino]phényl}acétoxy)acétique [French] [ACD/IUPAC Name]
More...

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

5608 [DBID]
BRN 4884476 [DBID]
D01545 [DBID]
NCGC00016957-01 [DBID]
Prestwick_772 [DBID]
Prestwick0_000175 [DBID]
Prestwick1_000175 [DBID]
SPBio_001990 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      COX TargetMol T1421

    • Chemical Class:

      A monocarboxylic acid that is the carboxymethyl ester of diclofenac. A non-steroidal anti-inflammatory drug related to diclofenac, it is used in the management of osteoarthritis, rheumatoid arthritis, and ankylosing spondylitis. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31159, CHEBI:31159

    • Bio Activity:

      Aceclofenac is a non-steroidal anti-inflammatory drug (NSAID) analog of Diclofenac. MedChem Express
      Aceclofenac is a non-steroidal anti-inflammatory drug (NSAID) analog of Diclofenac.; Target: COX; Aceclofenac is a non-steroidal anti-inflammatory drug (NSAID) analog of Diclofenac. MedChem Express HY-B0634
      Aceclofenac is a non-steroidal anti-inflammatory drug (NSAID) analog of Diclofenac.;Target: COXAceclofenac is a non-steroidal anti-inflammatory drug (NSAID) analog of Diclofenac. It is used for the relief of pain and inflammation in rheumatoid arthritis, osteoarthritis and ankylosing spondylitis. Aceclofenac has higher anti-inflammatory action than conventional NSAIDs. It is a cytokine inhibitor. Aceclofenac works by blocking the action of a substance in the body called cyclo-oxygenase. Cyclo-oxygenase is involved in the production of prostaglandins (chemicals in the body) which cause pain, swelling and inflammation. Aceclofenac is the glycolic acid ester of diclofenac [1]. MedChem Express HY-B0634
      COX MedChem Express HY-B0634
      COX TargetMol T1421
      Immunology/Inflammation MedChem Express HY-B0634
      Immunology/Inflammation; MedChem Express HY-B0634
      Neuroscience TargetMol T1421

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

Density: 1.5±0.1 g/cm3
Boiling Point: 486.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 247.8±28.7 °C
Index of Refraction: 1.639
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 6.13
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 243.3±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):  473.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  6.485
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.329E-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:  -11.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2819
   Biowin2 (Non-Linear Model)     :   0.0654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2983  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0892
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6515
 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):  1.73E-005 Pa (1.3E-007 mm Hg)
  Log Koa (Koawin est  ): 15.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  625 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.862 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.5709 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  415.8
      Log Koc:  2.619 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.960E+001  L/mol-sec
  Kb Half-Life at pH 8:       6.504  hours  
  Kb Half-Life at pH 7:       2.710  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.381E+010  hours   (5.753E+008 days)
    Half-Life from Model Lake : 1.506E+011  hours   (6.276E+009 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       5.81e-006       1.55         1000       
   Water     11              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.16            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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