Found 4 results

Search term: DCOPUUMXTXDBNB (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Diclofenac | C14H11Cl2NO2

Diclofenac

  • Molecular FormulaC14H11Cl2NO2
  • Average mass296.149 Da
  • Monoisotopic mass295.016693 Da
  • ChemSpider ID2925

More details:



Featured data source



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

Diclofenac [Wiki]
(o-(2,6-Dichloroanilino)phenyl)acetic Acid
[2-(2,6-dichloroanilino)phenyl]acetic acid
{2-[(2,6-Dichlorophenyl)amino]phenyl}acetic acid [ACD/IUPAC Name]
{2-[(2,6-Dichlorphenyl)amino]phenyl}essigsäure [German] [ACD/IUPAC Name]
15307-86-5 [RN]
2-((2,6-dichlorophenyl)amino)benzeneacetic acid
2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetic acid
2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid
Acetic acid, (o-(2,6-dichloroanilino)phenyl)-
More...

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

AIDS104206 [DBID]
AIDS-104206 [DBID]
BRN 2146636 [DBID]
C01690 [DBID]
CHEBI:4507 [DBID]
DivK1c_000272 [DBID]
DivK1c_000402 [DBID]
HSDB 7234 [DBID]
KBio1_000272 [DBID]
KBio1_000402 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White powder Chemodex D0147
    • Target Organs:

      COX inhibitor TargetMol T0196
    • Therapeutical Effect:

      Cyclooxygenase Inhibitors Sean Ekins
    • Drug Status:

      approved BIONET-Key Organics KS-1258
    • Bio Activity:

      COX MedChem Express HY-15036
      Diclofenac is a non-selective COX inhibitor with IC50 of 60 and 220 nM for ovine COX-1 and -2, respectively. MedChem Express
      Diclofenac is a non-selective COX inhibitor with IC50 of 60 and 220 nM for ovine COX-1 and -2, respectively.; Target: COX; Diclofenac is a nonsteroidal anti-inflammatory drug (NSAID) taken or applied to reduce inflammation and as an analgesic reducing pain in certain conditions. MedChem Express HY-15036
      Diclofenac is a non-selective COX inhibitor with IC50 of 60 and 220 nM for ovine COX-1 and -2, respectively.;Target: COXDiclofenac is a nonsteroidal anti-inflammatory drug (NSAID) taken or applied to reduce inflammation and as an analgesic reducing pain in certain conditions. The primary mechanism responsible for its anti-inflammatory, antipyretic, and analgesic action is thought to be inhibition of prostaglandin synthesis by inhibition of cyclooxygenase (COX). It also appears to exhibit bacteriostatic activity by inhibiting bacterial DNA synthesis. Inhibition of COX also decreases prostaglandins in the epithelium of the stomach, making it more sensitive to corrosion by gastric acid. This is also the main side effect of diclofenac. Diclofenac has a low to moderate preference to block the COX2-isoenzyme and is said to have, therefore, a somewhat lower incidence of gastrointestinal complaints than noted with indomethacin and aspirin [1, 2]. MedChem Express HY-15036
      Immunology/Inflammation MedChem Express HY-15036
      Immunology/Inflammation; MedChem Express HY-15036
      Neuroscience TargetMol T0196
      Prostaglandin G/H synthase TargetMol T0196
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 412.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 203.0±28.7 °C
Index of Refraction: 1.662
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 68.41
ACD/KOC (pH 5.5): 297.70
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 5.07
Polar Surface Area: 49 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 206.8±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) =  4.02
    Log Kow (Exper. database match) =  4.51
       Exper. Ref:  Avdeef,A (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-008  (Modified Grain method)
    Subcooled liquid VP: 2.18E-006 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):  4.518
       log Kow used: 4.51 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.37 mg/L (25 deg C)
        Exper. Ref:  FINI,A ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.887 mg/L
    Wat Sol (Exper. database match) =  2.37
       Exper. Ref:  FINI,A ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.296E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (exp database)
  Log Kaw used:  -9.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1353
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1313
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8493
 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):  0.000291 Pa (2.18E-006 mm Hg)
  Log Koa (Koawin est  ): 14.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  41.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.452 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.8610 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  833.3
      Log Koc:  2.921 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.51 (expkow database)

 Volatilization from Water:
    Henry LC:  4.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.13E+008  hours   (8.876E+006 days)
    Half-Life from Model Lake : 2.324E+009  hours   (9.682E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       4.81e-005       1.56         1000       
   Water     9.98            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  7.66            8.1e+003     0          
     Persistence Time: 1.99e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form