ChemSpider 2D Image | MFCD00572999 | C22H20N6O

MFCD00572999

  • Molecular FormulaC22H20N6O
  • Average mass384.434 Da
  • Monoisotopic mass384.169861 Da
  • ChemSpider ID854989

More details:

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

4-(4-BENZOYL-1-PIPERAZINYL)-1-PHENYL-1H-PYRAZOLO(3,4-D)PYRIMIDINE
Methanone, phenyl[4-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]- [ACD/Index Name]
MFCD00572999
Phenyl[4-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Phenyl[4-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]methanone [ACD/IUPAC Name]
Phényl[4-(1-phényl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Phenyl-[4-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-piperazin-1-yl]-methanone
300588-34-5 [RN]
4-(4-benzoyl-1-piperazinyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
phenyl 4-(1-phenylpyrazolo[4,5-e]pyrimidin-4-yl)piperazinyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00340777 [DBID]
BIM-0014823.P001 [DBID]
CBMicro_014856 [DBID]
MLS000527629 [DBID]
SMR000118103 [DBID]
ZINC00634588 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 569.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 298.2±30.1 °C
    Index of Refraction: 1.715
    Molar Refractivity: 113.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 21.49
    ACD/KOC (pH 5.5): 293.67
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.72
    ACD/KOC (pH 7.4): 365.26
    Polar Surface Area: 67 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 58.9±7.0 dyne/cm
    Molar Volume: 287.8±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-012  (Modified Grain method)
    Subcooled liquid VP: 3.39E-010 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):  33.59
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1598.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.958E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -19.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8256
   Biowin2 (Non-Linear Model)     :   0.8343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0846  (months      )
   Biowin4 (Primary Survey Model) :   3.2203  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2123
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9955
 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):  4.52E-008 Pa (3.39E-010 mm Hg)
  Log Koa (Koawin est  ): 21.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66.4 
       Octanol/air (Koa) model:  1.61E+009 
   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 = 250.9532 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 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    :  4.029E+004
      Log Koc:  4.605 

 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 = 1.154 (BCF = 14.24)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.2E+018  hours   (4.998E+016 days)
    Half-Life from Model Lake : 1.309E+019  hours   (5.452E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       2.49e-011       1.02         1000       
   Water     15.8            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

    Click to predict properties on the Chemicalize site


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