ChemSpider 2D Image | Flurbiprofen | C15H13FO2

Flurbiprofen

  • Molecular FormulaC15H13FO2
  • Average mass244.261 Da
  • Monoisotopic mass244.089951 Da
  • ChemSpider ID3277

More details:



Featured data source



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

(±)-Flurbiprofen
(±)-Flurbiprofen
[1,1'-biphenyl]-4-acetic acid, 2-fluoro-a-methyl-
[1,1'-Biphenyl]-4-acetic acid, 2-fluoro-α-methyl- [ACD/Index Name]
2-(2-Fluor-4-biphenylyl)propansäure [German] [ACD/IUPAC Name]
2-(2-Fluorbiphenyl-4-yl)propansäure [German]
2-(2-Fluoro-4-biphenylyl)propanoic acid [ACD/IUPAC Name]
2-(2-fluoro-4-biphenylyl)propionic acid
2-(2-fluorobiphenyl-4-yl)propanoic acid
257-262-6 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BTS 18322 [DBID]
BTS-18322 [DBID]
CCRIS 3708 [DBID]
CCRIS 937 [DBID]
CHEBI:5130 [DBID]
D00330 [DBID]
DivK1c_000804 [DBID]
E-7869 [DBID]
F8514_SIGMA [DBID]
FP 70 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      WHITE POWDER NIH Clinical Collection [SMR000042823]
    • Safety:

      25-36/37/38 Alfa Aesar B22603
      25-36/37/38 LKT Labs [F4481]
      26-36/37-45 Alfa Aesar B22603
      6.1 Alfa Aesar B22603
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B22603
      Corrosive SynQuest 55604
      Danger Alfa Aesar B22603
      Danger Biosynth Q-201129
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B22603
      GHS06 Biosynth Q-201129
      H301 Biosynth Q-201129
      H301 H315 H319 H335 LKT Labs [F4481]
      H301-H315-H319-H335 Alfa Aesar B22603
      M01AE09 Wikidata Q419890
      M02AA19 Wikidata Q419890
      P261-P280-P301+P310-P305+P351+P338-P405-P501a Alfa Aesar B22603
      P301+P310 Biosynth Q-201129
      R02AX01 Wikidata Q419890
      R25,R36/37/38,R62,R63,R68 SynQuest 2721-3-Y4
      R34,R363/37/38 SynQuest 55604
      S01BC04 Wikidata Q419890
      S13,S22,S24/25,S26,S36/37/39,S45 SynQuest 2721-3-Y4
      S22,S24/25,S26,S36/37/39,S45 SynQuest 55604
      T Abblis Chemicals AB1010910
      T, Xi LKT Labs [F4481]
      Toxic/Irritant SynQuest 2721-3-Y4, 55604
    • Target Organs:

      COX inhibitor;MRP inhibitor TargetMol T0291
    • Chemical Class:

      A monocarboxylic acid that is a 2-fluoro-[1,1'-biphenyl-4-yl] moiety linked to C-2 of propionic acid. A non-steroidal anti-inflammatory, analgesic and antipyretic, it is used as a pre-operative anti-m iotic as well as orally for arthritis or dental pain. ChEBI CHEBI:5130
    • Drug Status:

      approved BIONET-Key Organics KS-5035
    • Compound Source:

      synthetic Microsource [01500308]
    • Bio Activity:

      . Zerenex Molecular [ZBioX-0636]
      Cyclooxygenase Tocris Bioscience 1769
      Cyclooxygenase inhibitor Tocris Bioscience 1769
      Enzymes Tocris Bioscience 1769
      Flurbiprofen is a nonsteroidal anti-inflammatory agent (NSAIA) with antipyretic and analgesic activity. MedChem Express
      Flurbiprofen is a nonsteroidal anti-inflammatory agent (NSAIA) with antipyretic and analgesic activity.; Target: PGE synthase; Flurbiprofen, a propionic acid derivative, is a nonsteroidal anti-inflammatory agent (NSAIA) with antipyretic and analgesic activity. MedChem Express HY-10582
      Immunology/Inflammation MedChem Express HY-10582
      Immunology/Inflammation; MedChem Express HY-10582
      Neuroscience TargetMol T0291
      Oxygenases/Oxidases Tocris Bioscience 1769
      PGE synthase MedChem Express HY-10582
      Potent inhibitor of cyclooxygenase (IC50 values are 0.1 and 0.4 ?M for inhibition of human COX-1 and COX-2 respectively). Analgesic, anti-inflammatory and antipyretic in vivo. Inhibits tumor cell grow th in vitro and in vivo. Regulates prostate stem cell antigen through activation of Akt kinase. Also inhibits fibroblast proliferation in vitro. Tocris Bioscience 1769
      Potent inhibitor of cyclooxygenase (IC50 values are 0.1 and 0.4 ?M for inhibition of human COX-1 and COX-2 respectively). Analgesic, anti-inflammatory and antipyretic in vivo. Inhibits tumor cell growth in vitro and in vivo. Regulates prostate stem cell antigen through activation of Akt kinase. Also inhibits fibroblast proliferation in vitro. Tocris Bioscience 1769
      Potent inhibitor of cyclooxygenase (IC50 values are 0.1 and 0.4 muM for inhibition of human COX-1 and COX-2 respectively). Analgesic, anti-inflammatory and antipyretic in vivo. Inhibits tumor cell growth in vitro and in vivo. Regulates prostate stem cell antigen through activation of Akt kinase. Also inhibits fibroblast proliferation in vitro. Tocris Bioscience 1769
      Prostaglandin G/H synthase;MRP TargetMol T0291
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 376.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 181.3±24.6 °C
Index of Refraction: 1.568
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 19.83
ACD/KOC (pH 5.5): 120.11
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.08
Polar Surface Area: 37 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 203.6±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) =  3.81
    Log Kow (Exper. database match) =  4.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-006  (Modified Grain method)
    MP  (exp database):  110-111 deg C
    Subcooled liquid VP: 2.44E-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):  17.7
       log Kow used: 4.16 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8 mg/L (22 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.374 mg/L
    Wat Sol (Exper. database match) =  8.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.464E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (exp database)
  Log Kaw used:  -6.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0767
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5642  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8307  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2404
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3167
 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):  0.00325 Pa (2.44E-005 mm Hg)
  Log Koa (Koawin est  ): 10.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000922 
       Octanol/air (Koa) model:  0.0165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0322 
       Mackay model           :  0.0687 
       Octanol/air (Koa) model:  0.569 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7776 E-12 cm3/molecule-sec
      Half-Life =     1.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0505 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2760
      Log Koc:  3.441 

 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: 4.16 (expkow database)

 Volatilization from Water:
    Henry LC:  5.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.74E+005  hours   (7249 days)
    Half-Life from Model Lake : 1.898E+006  hours   (7.908E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.0364          29.3         1000       
   Water     10.9            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  3.75            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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