ChemSpider 2D Image | Linsitinib | C26H23N5O

Linsitinib

  • Molecular FormulaC26H23N5O
  • Average mass421.494 Da
  • Monoisotopic mass421.190247 Da
  • ChemSpider ID9815131

More details:

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

3-[8-Amino-1-(2-phenyl-7-chinolinyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutanol [German] [ACD/IUPAC Name]
3-[8-Amino-1-(2-phényl-7-quinoléinyl)imidazo[1,5-a]pyrazin-3-yl]-1-méthylcyclobutanol [French] [ACD/IUPAC Name]
3-[8-amino-1-(2-phenyl-7-quinolinyl)-3-imidazo[1,5-a]pyrazinyl]-1-methyl-1-cyclobutanol
3-[8-Amino-1-(2-phenyl-7-quinolinyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutanol [ACD/IUPAC Name]
Cyclobutanol, 3-[8-amino-1-(2-phenyl-7-quinolinyl)imidazo[1,5-a]pyrazin-3-yl]-1-methyl- [ACD/Index Name]
Linsitinib [USAN] [Wiki]
[867160-71-2] [RN]
15A52GPT8T
3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
Kinome_3532
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OSI-906 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.748
Molar Refractivity: 123.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 23.40
ACD/KOC (pH 5.5): 207.01
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.42
ACD/KOC (pH 7.4): 1038.83
Polar Surface Area: 89 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 59.8±7.0 dyne/cm
Molar Volume: 303.2±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-019  (Modified Grain method)
    Subcooled liquid VP: 1.48E-016 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):  0.001056
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.025 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.040E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -20.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3120
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8678  (months      )
   Biowin4 (Primary Survey Model) :   2.9141  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5032
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1039
 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):  1.97E-014 Pa (1.48E-016 mm Hg)
  Log Koa (Koawin est  ): 26.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+008 
       Octanol/air (Koa) model:  5.61E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.3107 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.551E+005
      Log Koc:  5.407 

 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 = 4.005 (BCF = 1.012e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.71E+018  hours   (3.629E+017 days)
    Half-Life from Model Lake : 9.502E+019  hours   (3.959E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       4.84e-006       1.24         1000       
   Water     2.15            1.44e+003    1000       
   Soil      48.7            2.88e+003    1000       
   Sediment  49.1            1.3e+004     0          
     Persistence Time: 5.4e+003 hr

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