ChemSpider 2D Image | 2-{3-[4-(1-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]-3-oxopropyl}-4(1H)-quinazolinone | C21H22N8O2

2-{3-[4-(1-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]-3-oxopropyl}-4(1H)-quinazolinone

  • Molecular FormulaC21H22N8O2
  • Average mass418.452 Da
  • Monoisotopic mass418.186584 Da
  • ChemSpider ID11761673

More details:

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

2-{3-[4-(1-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]-3-oxopropyl}-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-{3-[4-(1-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]-3-oxopropyl}-4(1H)-quinazolinone [ACD/IUPAC Name]
2-{3-[4-(1-Méthyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-pipérazinyl]-3-oxopropyl}-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 2-[3-[4-(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]-3-oxopropyl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.770
Molar Refractivity: 115.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.32
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.32
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 45.55
Polar Surface Area: 109 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 67.8±7.0 dyne/cm
Molar Volume: 277.4±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  739.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-018  (Modified Grain method)
    Subcooled liquid VP: 1.44E-014 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):  83.88
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5165e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.932E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -19.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7634
   Biowin2 (Non-Linear Model)     :   0.5563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9112  (months      )
   Biowin4 (Primary Survey Model) :   3.3669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1369
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4547
 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):  1.92E-012 Pa (1.44E-014 mm Hg)
  Log Koa (Koawin est  ): 21.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+006 
       Octanol/air (Koa) model:  7.66E+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 = 257.8853 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.863 Min
   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    :  1.226E+004
      Log Koc:  4.089 

 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 = 0.605 (BCF = 4.029)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.048E+018  hours   (1.27E+017 days)
    Half-Life from Model Lake : 3.325E+019  hours   (1.385E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       5.39e-007       0.996        1000       
   Water     30              1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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