ChemSpider 2D Image | Veliflapon | C23H23NO3

Veliflapon

  • Molecular FormulaC23H23NO3
  • Average mass361.434 Da
  • Monoisotopic mass361.167786 Da
  • ChemSpider ID110292
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-[4-(2-Chinolinylmethoxy)phenyl](cyclopentyl)essigsäure [German] [ACD/IUPAC Name]
(2R)-Cyclopentyl[4-(2-quinolinylmethoxy)phenyl]acetic acid [ACD/IUPAC Name]
(2R)-cyclopentyl[4-(quinolin-2-ylmethoxy)phenyl]ethanoic acid
(αR)-α-Cyclopentyl-4-(2-quinolinylmethoxy)-benzeneacetic acid
128253-31-6 [RN]
8738
Acide (2R)-cyclopentyl[4-(2-quinoléinylméthoxy)phényl]acétique [French] [ACD/IUPAC Name]
Bay X 1005
Bay-x-1005
Benzeneacetic acid, α-cyclopentyl-4-(2-quinolinylmethoxy)-, (αR)- [ACD/Index Name]
More...

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

DG-031 [DBID]
BAYX-1005 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      5-lipoxygenase activating protein (FLAP) inhibitor. Inhibits the synthesis of leukotrienes B4 and C4 in animal models; inhibits synthesis of leukotriene B4 in A23187-stimulated leukocytes (IC50 values are 0.026, 0.039 and 0.22 ?M for rat, mice and human leukocytes respectively). Displays anti-inflammatory activity. Orally active. Tocris Bioscience 3541
      5-lipoxygenase activating protein (FLAP) inhibitor. Inhibits the synthesis of leukotrienes B4 and C4 in animal models; inhibits synthesis of leukotriene B4 in A23187-stimulated leukocytes (IC50 values are 0.026, 0.039 and 0.22 muM for rat, mice and human leukocytes respectively). Displays anti-inflammatory activity. Orally active. Tocris Bioscience 3541
      5-lipoxygenase activating protein (FLAP) inhibitor. Inhibits the synthesis of leukotrienes B4 and C4 in animal models; inhibits synthesis of leukotriene B4 in A23187-stimulated leukocytes (IC50 values are 0.026, 0.039 and 0.22 ?M for rat, mice and human leukocytes respectively). Displays anti-inflammatory activity. Orally active. Tocris Bioscience 3541
      Enzymes Tocris Bioscience 3541
      Lipoxygenase Tocris Bioscience 3541
      Orally active 5-lipoxygenase activating protein (FLAP) inhibitor Tocris Bioscience 3541
      Oxygenases/Oxidases Tocris Bioscience 3541

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

Density: 1.2±0.1 g/cm3
Boiling Point: 555.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 289.7±27.3 °C
Index of Refraction: 1.645
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 195.75
ACD/KOC (pH 5.5): 750.93
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 3.16
ACD/KOC (pH 7.4): 12.14
Polar Surface Area: 59 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 290.9±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-011  (Modified Grain method)
    Subcooled liquid VP: 8.63E-009 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):  0.2329
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3669 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 :   4.90E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.382E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -11.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8347
   Biowin2 (Non-Linear Model)     :   0.7933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6321  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1213
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2827
 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):  1.15E-006 Pa (8.63E-009 mm Hg)
  Log Koa (Koawin est  ): 17.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61 
       Octanol/air (Koa) model:  4.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.6365 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.870 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.777E+005
      Log Koc:  5.250 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.272E+010  hours   (9.465E+008 days)
    Half-Life from Model Lake : 2.478E+011  hours   (1.033E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       3.57e-005       3.74         1000       
   Water     5.14            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  36.8            8.1e+003     0          
     Persistence Time: 2.83e+003 hr




                    

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