ChemSpider 2D Image | Idelalisib | C22H18FN7O

Idelalisib

  • Molecular FormulaC22H18FN7O
  • Average mass415.423 Da
  • Monoisotopic mass415.155701 Da
  • ChemSpider ID9800565
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

4(3H)-Quinazolinone, 5-fluoro-3-phenyl-2-[(1S)-1-(1H-purin-6-ylamino)propyl]- [ACD/Index Name]
5-Fluor-3-phenyl-2-[(1S)-1-(1H-purin-6-ylamino)propyl]-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
5-Fluoro-3-phenyl-2-[(1S)-1-(1H-purin-6-ylamino)propyl]-4(3H)-quinazolinone [ACD/IUPAC Name]
5-Fluoro-3-phényl-2-[(1S)-1-(1H-purin-6-ylamino)propyl]-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
870281-82-6 [RN]
CAL-101
GS-1101
Idelalisib [INN] [USAN] [Wiki]
Idelalisib [Spanish] [INN]
Idélalisib [French] [INN]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 599.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.1±32.9 °C
Index of Refraction: 1.741
Molar Refractivity: 114.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.63
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.36
Polar Surface Area: 94 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 58.6±7.0 dyne/cm
Molar Volume: 282.3±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-016  (Modified Grain method)
    Subcooled liquid VP: 5.8E-013 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):  4.019
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.426E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -18.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6543
   Biowin2 (Non-Linear Model)     :   0.4238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1140  (months      )
   Biowin4 (Primary Survey Model) :   3.3503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4622
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8994
 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):  7.73E-011 Pa (5.8E-013 mm Hg)
  Log Koa (Koawin est  ): 21.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.88E+004 
       Octanol/air (Koa) model:  4.8E+008 
   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 = 290.8581 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.477 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.499000 E-17 cm3/molecule-sec
      Half-Life =     2.297 Days (at 7E11 mol/cm3)
      Half-Life =     55.118 Hrs
   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    :  5.074E+004
      Log Koc:  4.705 

 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 = 1.812 (BCF = 64.86)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.234E+016  hours   (2.181E+015 days)
    Half-Life from Model Lake :  5.71E+017  hours   (2.379E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       3.81e-007       0.869        1000       
   Water     9.75            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.459           1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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