ChemSpider 2D Image | ocinaplon | C17H11N5O

ocinaplon

  • Molecular FormulaC17H11N5O
  • Average mass301.302 Da
  • Monoisotopic mass301.096375 Da
  • ChemSpider ID187602

More details:






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

2H6KVC5E76
2-Pyridinyl(7-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl)methanone
2-Pyridinyl[7-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanon [German] [ACD/IUPAC Name]
2-Pyridinyl[7-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone [ACD/IUPAC Name]
2-Pyridinyl[7-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]méthanone [French] [ACD/IUPAC Name]
2-Pyridyl 7-(4-Pyridyl)pyrazolo[1,5-a]pyrimidin-3-yl Ketone
7311
96604-21-6 [RN]
Methanone, 2-pyridinyl[7-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]- [ACD/Index Name]
ocinaplon [USAN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CL 273547 [DBID]
D02617 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      GABAA and A-rho Receptors Tocris Bioscience 4410
      GABAA modulator; anxiolytic Tocris Bioscience 4410
      Ion Channels Tocris Bioscience 4410
      Ligand-gated Ion Channels Tocris Bioscience 4410
      Modulator of GABAA receptors. Displays modest selectivity for GABAA ?1 receptors; displays partial agonist activity at ?2-, ?3- and ?5-containing receptors. Exhibits anxiolytic activity. Tocris Bioscience 4410
      Modulator of GABAA receptors. Displays modest selectivity for GABAA alpha1 receptors; displays partial agonist activity at alpha2-, alpha3- and alpha5-containing receptors. Exhibits anxiolytic activity. Tocris Bioscience 4410

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.733
Molar Refractivity: 87.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.31
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.57
ACD/KOC (pH 5.5): 103.31
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.57
ACD/KOC (pH 7.4): 103.34
Polar Surface Area: 73 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 60.2±7.0 dyne/cm
Molar Volume: 219.1±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-009  (Modified Grain method)
    Subcooled liquid VP: 9.04E-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):  982.4
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  710.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.802E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -16.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3018
   Biowin2 (Non-Linear Model)     :   0.0067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0825  (months      )
   Biowin4 (Primary Survey Model) :   3.3533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0431
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6766
 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):  1.21E-005 Pa (9.04E-008 mm Hg)
  Log Koa (Koawin est  ): 18.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  2.62E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8401 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3000
      Log Koc:  3.477 

 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 = -0.558 (BCF = 0.2767)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.331E+015  hours   (9.712E+013 days)
    Half-Life from Model Lake : 2.543E+016  hours   (1.06E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       6.09e-011       9.93         1000       
   Water     39              1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.38e+003 hr




                    

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