ChemSpider 2D Image | Loxoprofen | C15H18O3

Loxoprofen

  • Molecular FormulaC15H18O3
  • Average mass246.302 Da
  • Monoisotopic mass246.125595 Da
  • ChemSpider ID3828

More details:



Featured data source



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

2-{4-[(2-Oxocyclopentyl)methyl]phenyl}propanoic acid [ACD/IUPAC Name]
2-{4-[(2-Oxocyclopentyl)methyl]phenyl}propansäure [German] [ACD/IUPAC Name]
5410
68767-14-6 [RN]
Acide 2-{4-[(2-oxocyclopentyl)méthyl]phényl}propanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-methyl-4-[(2-oxocyclopentyl)methyl]- [ACD/Index Name]
Loxoprofen [INN] [Wiki]
(±)-((2-oxocyclopentyl)methyl)hydratropic acid
(±)-p-[(2-Oxocyclopentyl)methyl]hydratropic Acid
[68767-14-6]
More...

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

3583H0GZAP [DBID]
UNII:3583H0GZAP [DBID]
CCRIS 4693 [DBID]
EU-0100677 [DBID]
L0664_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-21588]
    • Safety:

      20/21/22 Novochemy [NC-21588]
      20/21/36/37/39 Novochemy [NC-21588]
      GHS07; GHS09 Novochemy [NC-21588]
      H332; H403 Novochemy [NC-21588]
      P261; P262 Biosynth Q-201324
      P332+P313; P305+P351+P338 Novochemy [NC-21588]
      R22 Novochemy [NC-21588]
      Warning Novochemy [NC-21588]
    • Target Organs:

      COX inhibitor TargetMol T0463
    • Chemical Class:

      A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-[(2-oxocyclopentyl)methyl]phenyl group. A prodrug that is rapidly converted to its active <stereo>trans</stereo>-alcohol metabolite following oral administration. ChEBI CHEBI:76172
      Prostaglandin EU-OpenScreen [L 0664]
    • Bio Activity:

      COX MedChem Express HY-B0578
      Immunology/Inflammation MedChem Express HY-B0578
      Immunology/Inflammation; MedChem Express HY-B0578
      Loxoprofen is a non-steroidal anti-inflammatory drug. MedChem Express
      Loxoprofen is a non-steroidal anti-inflammatory drug.; Target: COX; Loxoprofen is a non-steroidal anti-inflammatory drug in the propionic acid derivatives group, which also includes ibuprofen and naproxen among others. MedChem Express HY-B0578
      Loxoprofen is a non-steroidal anti-inflammatory drug.;Target: COXLoxoprofen is a non-steroidal anti-inflammatory drug in the propionic acid derivatives group, which also includes ibuprofen and naproxen among . Loxoprofen is a non-selective cyclooxygenase inhibitor, and works by reducing the synthesis of prostaglandins from arachidonic acid. MedChem Express HY-B0578
      Neuroscience TargetMol T0463
      Prostaglandin G/H synthase TargetMol T0463

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

Density: 1.2±0.1 g/cm3
Boiling Point: 417.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 220.7±18.3 °C
Index of Refraction: 1.568
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 3.25
ACD/KOC (pH 5.5): 38.39
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 208.2±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-007  (Modified Grain method)
    Subcooled liquid VP: 1.33E-005 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):  361.1
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  352.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.615E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -8.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8191
   Biowin2 (Non-Linear Model)     :   0.7017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8473  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3177
   Biowin6 (MITI Non-Linear Model):   0.1980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3541
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 11.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  0.0543 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.813 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3105 E-12 cm3/molecule-sec
      Half-Life =     0.554 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.8
      Log Koc:  2.184 

 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: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.042E+007  hours   (8.508E+005 days)
    Half-Life from Model Lake : 2.228E+008  hours   (9.282E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.000867        13.3         1000       
   Water     18.1            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.151           3.24e+003    0          
     Persistence Time: 759 hr




                    

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