Found 1 result

Search term: 111205-55-1 (Found by approved synonym)
ChemSpider 2D Image | CGS-20625 | C18H19N3O2

CGS-20625

  • Molecular FormulaC18H19N3O2
  • Average mass309.362 Da
  • Monoisotopic mass309.147736 Da
  • ChemSpider ID14712537

More details:

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

111205-55-1 [RN]
2-(4-Methoxyphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]pyrazolo[3,4-d]pyridin-3(2H)-on [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]pyrazolo[3,4-d]pyridin-3(2H)-one [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-5,6,7,8,9,10-hexahydrocyclohepta[b]pyrazolo[3,4-d]pyridin-3(2H)-one [French] [ACD/IUPAC Name]
CGS-20625 [Wiki]
Cyclohepta(b)pyrazolo(3,4-d)pyridin-3(2H)-one, 5,6,7,8,9,10-hexahydro-2-(4-methoxyphenyl)-
Cyclohepta[b]pyrazolo[3,4-d]pyridin-3(2H)-one, 5,6,7,8,9,10-hexahydro-2-(4-methoxyphenyl)- [ACD/Index Name]
K9Q4R9S81O
[111205-55-1] [RN]
5,6,7,8,9,10-Hexahydro-2-(4-methoxyphenyl)cyclohepta[b]pyrazolo[3,4-d]pyridin-3(2H)-one
More...

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

CGS 20625 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      GABAA and A-rho Receptors Tocris Bioscience 2467
      Ion Channels Tocris Bioscience 2467
      Ligand-gated Ion Channels Tocris Bioscience 2467
      Selective central benzodiazepine receptor partial agonist Tocris Bioscience 2467
      Selective, partial agonist for the benzodiazepine binding site of the GABAA receptor. Potently inhibits [3H]-flunitrazepam binding to central benzodiazepine receptors (IC50 = 1.3 nM) and displays weak affinity for peripheral benzodiazepine (IC50 = 0.68 - 2.25 ?M) and GABA binding sites (IC50 > 10000 ?M). Displays anxiolytic activity in vivo following oral administration. . Tocris Bioscience 2467
      Selective, partial agonist for the benzodiazepine binding site of the GABAA receptor. Potently inhibits [3H]-flunitrazepam binding to central benzodiazepine receptors (IC50 = 1.3 nM) and displays weak affinity for peripheral benzodiazepine (IC50 = 0.68 - 2.25 muM) and GABA binding sites (IC50 > 10000 muM). Displays anxiolytic activity in vivo following oral administration. . Tocris Bioscience 2467
      Selective, partial agonist for the benzodiazepine binding site of the GABAA receptor. Potently inhibits [3H]-flunitrazepam binding to central benzodiazepine receptors (IC50 = 1.3 nM) and displays weak affinity for peripheral benzodiazepine (IC50 = 0.68 - 2.25 ?M) and GABA binding sites (IC50 > 10000 ?M). Displays anxiolytic activity in vivo following oral administration. . Tocris Bioscience 2467

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 463.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.2±31.5 °C
Index of Refraction: 1.680
Molar Refractivity: 87.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.35
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.61
Polar Surface Area: 54 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 231.4±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-009  (Modified Grain method)
    Subcooled liquid VP: 8.46E-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):  6.706
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.32 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.677E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -9.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8860
   Biowin2 (Non-Linear Model)     :   0.8780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4818  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1584
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0565
 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):  1.13E-005 Pa (8.46E-008 mm Hg)
  Log Koa (Koawin est  ): 13.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.266 
       Octanol/air (Koa) model:  12.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.8645 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.377E+004
      Log Koc:  4.139 

 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 = 2.192 (BCF = 155.7)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.772E+008  hours   (1.572E+007 days)
    Half-Life from Model Lake : 4.115E+009  hours   (1.715E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.000298        1.09         1000       
   Water     11.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.51            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

Click to predict properties on the Chemicalize site


Advertisement