ChemSpider 2D Image | Fenoprofen | C15H14O3

Fenoprofen

  • Molecular FormulaC15H14O3
  • Average mass242.270 Da
  • Monoisotopic mass242.094299 Da
  • ChemSpider ID3225

More details:



Featured data source



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

α-Methyl-3-phenoxybenzeneacetic acid
2-(3-Phenoxyphenyl)propanoic acid [ACD/IUPAC Name]
2-(3-Phenoxyphenyl)propansäure [German] [ACD/IUPAC Name]
2-[3-(phenyloxy)phenyl]propanoic acid
249-770-1 [EINECS]
29679-58-1 [RN]
3104
Acide 2-(3-phénoxyphényl)propanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-methyl-3-phenoxy- [ACD/Index Name]
Benzeneacetic acid, α-methyl-3-phenoxy-, (±)-
More...

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

Lilly 69323 [DBID]
BRN 2118687 [DBID]
C06997 [DBID]
D02350 [DBID]
DivK1c_000848 [DBID]
HSDB 3328 [DBID]
KBio1_000848 [DBID]
KBio2_001732 [DBID]
KBio2_004300 [DBID]
KBio2_006868 [DBID]
More...
  • Miscellaneous
    • Safety:

      M01AE04 Wikidata Q2555245
    • Chemical Class:

      A monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 2 is substituted by a 3-phenoxyphenyl group. A non-steroidal anti-inflammatory drug, the dihydrate form of the ca lcium salt is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding. ChEBI CHEBI:5004
    • Compound Source:

      synthetic Microsource [01501011]
  • Gas Chromatography
    • Retention Index (Kovats):

      2047 (estimated with error: 89) NIST Spectra mainlib_246389, replib_247649, replib_379661
    • Retention Index (Normal Alkane):

      1969 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 290 C; Start time: 1 min; CAS no: 31879057; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Neill, G.P.; Davies, N.W.; McLean, S., Automated screening procedure using gas chromatography-mass spectrometry for identification of drugs after their extraction from biological samples, J. Chromatogr., 565, 1991, 207-224.) NIST Spectra nist ri
      1949 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 10 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 130 C; End T: 230 C; CAS no: 31879057; Active phase: DB-1; Carrier gas: He; Phase thickness: 2.65 um; Data type: Normal alkane RI; Authors: Anderson, W.H.; Fuller, D.C., A simplified procedure for the isolation, characterization, and identification of weak acid and neutral drugs from whole blood, J. Anal. Toxicol., 11, 1987, 198-204.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 381.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 141.7±16.7 °C
Index of Refraction: 1.583
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 7.47
ACD/KOC (pH 5.5): 61.81
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.04
Polar Surface Area: 47 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 204.7±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  169.5 @ 0.11 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  30.13
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.646 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 :   1.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.486E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -7.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0196
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9174  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8972  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4324
   Biowin6 (MITI Non-Linear Model):   0.3434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3992
 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):  0.00313 Pa (2.35E-005 mm Hg)
  Log Koa (Koawin est  ): 11.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000957 
       Octanol/air (Koa) model:  0.0372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0334 
       Mackay model           :  0.0711 
       Octanol/air (Koa) model:  0.749 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7361 E-12 cm3/molecule-sec
      Half-Life =     0.571 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  686
      Log Koc:  2.836 

 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: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.12E+005  hours   (2.967E+004 days)
    Half-Life from Model Lake : 7.767E+006  hours   (3.236E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.0216          13.7         1000       
   Water     15.9            360          1000       
   Soil      82.4            720          1000       
   Sediment  1.63            3.24e+003    0          
     Persistence Time: 784 hr




                    

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