ChemSpider 2D Image | Nepafenac | C15H14N2O2

Nepafenac

  • Molecular FormulaC15H14N2O2
  • Average mass254.284 Da
  • Monoisotopic mass254.105530 Da
  • ChemSpider ID133160

More details:

Featured data source
The Merck Index Online

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

0J9L7J6V8C
1246814-53-8 [RN]
2-(2-Amino-3-benzoylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(2-Amino-3-benzoylphenyl)acetamide [ACD/IUPAC Name]
2-(2-Amino-3-benzoylphényl)acétamide [French] [ACD/IUPAC Name]
2-[2-Amino-3-(phenylcarbonyl)phenyl]acetamid
2-[2-amino-3-(phenylcarbonyl)phenyl]acetamide
2-[2-amino-3-(phénylcarbonyl)phényl]acétamide
2-amino-3-benzoyl-benzeneacetamide
78281-72-8 [RN]
More...

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

7685 [DBID]
AHR 9434 [DBID]
AL 6515 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      S01BC10 Wikidata Q684379

    • Target Organs:

      COX TargetMol T1280

    • Chemical Class:

      A monocarboxylic acid amide that is amfenac in which the carboxylic acid group has been converted into the corresponding carboxamide. It is a prodrug for amfenac, used in eye drops to treat pain and i nflammation following cataract surgery. ChEBI CHEBI:75922
      A monocarboxylic acid amide that is amfenac in which the carboxylic acid group has been converted to the corresponding carboxamide. It is a prodrug for amfenac, used in eye drops to treat pain and inf lammation following cataract surgery. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75922, CHEBI:75922

    • Bio Activity:

      COX MedChem Express HY-17357
      Immunology/Inflammation MedChem Express HY-17357
      Immunology/Inflammation; MedChem Express HY-17357
      Nepafenac(AHR 9434; AL 6515; Nevanac) is a selective COX-2 inhibitor; is prodrug of Amfenac. MedChem Express
      Nepafenac(AHR 9434; AL 6515; Nevanac) is a selective COX-2 inhibitor; is prodrug of Amfenac.; IC50 value:; Target: COX-2; Nepafenac is a NSAID (nonsteroidal anti inflammatory drug) that is routinely used in opthamology to control pain following cataract surgery. MedChem Express HY-17357
      Nepafenac(AHR 9434; AL 6515; Nevanac) is a selective COX-2 inhibitor; is prodrug of Amfenac.;IC50 value:;Target: COX-2Nepafenac is a NSAID (nonsteroidal anti inflammatory drug) that is routinely used in opthamology to control pain following cataract surgery. MedChem Express HY-17357
      Neuroscience TargetMol T1280
      Prostaglandin G/H synthase 1/2 TargetMol T1280

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

Density: 1.3±0.1 g/cm3
Boiling Point: 562.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.0±30.1 °C
Index of Refraction: 1.641
Molar Refractivity: 73.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.62
ACD/KOC (pH 5.5): 134.61
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.62
ACD/KOC (pH 7.4): 134.61
Polar Surface Area: 86 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 203.4±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-009  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  971.3
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.647E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -14.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7925
   Biowin2 (Non-Linear Model)     :   0.8914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0524
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0685
 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):  2.01E-005 Pa (1.51E-007 mm Hg)
  Log Koa (Koawin est  ): 15.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  2.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.843 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.0308 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.883 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  418.8
      Log Koc:  2.622 

 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 = -0.311 (BCF = 0.4883)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.119E+012  hours   (3.383E+011 days)
    Half-Life from Model Lake : 8.857E+013  hours   (3.69E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       1.11e-008       2.07         1000       
   Water     30.9            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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