ChemSpider 2D Image | GSK3-XIII | C18H15N5

GSK3-XIII

  • Molecular FormulaC18H15N5
  • Average mass301.345 Da
  • Monoisotopic mass301.132751 Da
  • ChemSpider ID4925398

More details:






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

4-quinazolinamine, N-(3-methyl-1H-pyrazol-5-yl)-2-phenyl-
4-Quinazolinamine, N-(5-methyl-1H-pyrazol-3-yl)-2-phenyl- [ACD/Index Name]
GSK-3 Inhibitor XIII
GSK3-XIII
N-(3-methyl-1H-pyrazol-5-yl)-2-phenylquinazolin-4-amine
N-(5-Methyl-1H-pyrazol-3-yl)-2-phenyl-4-chinazolinamin [German] [ACD/IUPAC Name]
N-(5-Methyl-1H-pyrazol-3-yl)-2-phenyl-4-quinazolinamine [ACD/IUPAC Name]
N-(5-Méthyl-1H-pyrazol-3-yl)-2-phényl-4-quinazolinamine [French] [ACD/IUPAC Name]
(5-Methyl-1H-pyrazol-3-yl)-(2-phenylquinazolin-4-yl)amine
(5-Methyl-1H-pyrazol-3-yl)-(2-phenyl-quinazolin-4-yl)-amine
More...
  • Miscellaneous
    • Chemical Class:

      A member of the class of aromatic amines that is ammonia with two of the hydrogens replaced by 5-methylpyrazol-3-yl and 2-phenylquinazolin-4-yl groups. ChEBI CHEBI:78544

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

Density: 1.3±0.1 g/cm3
Boiling Point: 456.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.6±28.7 °C
Index of Refraction: 1.731
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 279.71
ACD/KOC (pH 5.5): 1650.07
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 510.06
ACD/KOC (pH 7.4): 3008.94
Polar Surface Area: 66 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 229.1±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-011  (Modified Grain method)
    Subcooled liquid VP: 7.64E-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):  6.846
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.382E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -12.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5531
   Biowin2 (Non-Linear Model)     :   0.3097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2409  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2184
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5496
 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):  1.02E-006 Pa (7.64E-009 mm Hg)
  Log Koa (Koawin est  ): 16.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95 
       Octanol/air (Koa) model:  1.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.8606 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8337
      Log Koc:  3.921 

 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 = 2.227 (BCF = 168.5)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.147E+011  hours   (1.311E+010 days)
    Half-Life from Model Lake : 3.433E+012  hours   (1.43E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       4.04e-006       1.14         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.65            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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