ChemSpider 2D Image | GSK3 Inhibitor XIII | C18H19N5

GSK3 Inhibitor XIII

  • Molecular FormulaC18H19N5
  • Average mass305.377 Da
  • Monoisotopic mass305.164032 Da
  • ChemSpider ID8119952

More details:






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

404828-08-6 [RN]
4-Quinazolinamine, 5,6,7,8-tetrahydro-N-(5-methyl-1H-pyrazol-3-yl)-2-phenyl- [ACD/Index Name]
GSK3 Inhibitor XIII
N-(5-Methyl-1H-pyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydro-4-chinazolinamin [German] [ACD/IUPAC Name]
N-(5-Methyl-1H-pyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydro-4-quinazolinamine [ACD/IUPAC Name]
N-(5-Méthyl-1H-pyrazol-3-yl)-2-phényl-5,6,7,8-tétrahydro-4-quinazolinamine [French] [ACD/IUPAC Name]
5,6,7,8-tetrahydro-N-(5-methyl-1H-pyrazol-3-yl)-2-phenyl-4-quinazolinamine
N-(5-Methyl-1H-pyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-amine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 451.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 227.1±28.7 °C
Index of Refraction: 1.672
Molar Refractivity: 90.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 174.60
ACD/KOC (pH 5.5): 851.44
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 949.48
ACD/KOC (pH 7.4): 4630.04
Polar Surface Area: 66 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 62.5±3.0 dyne/cm
Molar Volume: 241.9±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-010  (Modified Grain method)
    Subcooled liquid VP: 5.42E-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):  0.131
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.954E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -10.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5512
   Biowin2 (Non-Linear Model)     :   0.2976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2351  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1844
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6480
 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):  7.23E-006 Pa (5.42E-008 mm Hg)
  Log Koa (Koawin est  ): 15.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.415 
       Octanol/air (Koa) model:  1.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.2597 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.390 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.555E+004
      Log Koc:  4.407 

 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 = 3.754 (BCF = 5681)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.301E+008  hours   (2.209E+007 days)
    Half-Life from Model Lake : 5.783E+009  hours   (2.41E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.00019         0.234        1000       
   Water     4.13            900          1000       
   Soil      52.3            1.8e+003     1000       
   Sediment  43.5            8.1e+003     0          
     Persistence Time: 3.07e+003 hr




                    

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