ChemSpider 2D Image | miroprofen | C16H14N2O2

miroprofen

  • Molecular FormulaC16H14N2O2
  • Average mass266.295 Da
  • Monoisotopic mass266.105530 Da
  • ChemSpider ID61997

More details:






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

2-(4-IMIDAZO[1,2-A]PYRIDIN-2-YLPHENYL)PROPANOIC ACID
2-[4-(Imidazo[1,2-a]pyridin-2-yl)phenyl]propanoic acid [ACD/IUPAC Name]
2-[4-(Imidazo[1,2-a]pyridin-2-yl)phenyl]propansäure [German] [ACD/IUPAC Name]
4938
55843-86-2 [RN]
Acide 2-[4-(imidazo[1,2-a]pyridin-2-yl)phényl]propanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-imidazo[1,2-a]pyridin-2-yl-α-methyl- [ACD/Index Name]
MFCD00864366
miroprofen [INN] [Wiki]
Miroprofène [French] [INN]
More...

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

BRN 0888858 [DBID]
NSC 261037 [DBID]
Y 9213 [DBID]
Y-9213 [DBID]
  • Miscellaneous
    • Chemical Class:

      A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(imidazo[1,2-<ital>a</ital>]pyridin-2-yl)phenyl group. A non-steroidal anti-inflammatory drug that also exhibits analgesic, antipyretic and platelet aggregation inhibition properties. ChEBI CHEBI:76249

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.641
Molar Refractivity: 77.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 9.02
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.22
Polar Surface Area: 55 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 213.9±7.0 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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.56E-010  (Modified Grain method)
    Subcooled liquid VP: 6.91E-008 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):  62.11
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.829E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -12.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7481
   Biowin2 (Non-Linear Model)     :   0.6100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9004  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7806  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1657
   Biowin6 (MITI Non-Linear Model):   0.0651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0030
 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):  9.21E-006 Pa (6.91E-008 mm Hg)
  Log Koa (Koawin est  ): 15.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.326 
       Octanol/air (Koa) model:  762 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.7592 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1089
      Log Koc:  3.037 

 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: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.055E+010  hours   (2.106E+009 days)
    Half-Life from Model Lake : 5.515E+011  hours   (2.298E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       6.05e-006       3.73         1000       
   Water     16.3            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.567           3.24e+003    0          
     Persistence Time: 783 hr




                    

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