ChemSpider 2D Image | 6-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-methyl-4-(1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidine | C22H29N7O

6-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-methyl-4-(1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidine

  • Molecular FormulaC22H29N7O
  • Average mass407.512 Da
  • Monoisotopic mass407.243347 Da
  • ChemSpider ID5501221

More details:

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

1H-Pyrazolo[3,4-d]pyrimidine, 6-[4-(2-methoxyphenyl)-1-piperazinyl]-1-methyl-4-(1-piperidinyl)- [ACD/Index Name]
6-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-methyl-4-(1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
6-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-methyl-4-(1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidine [ACD/IUPAC Name]
6-[4-(2-Méthoxyphényl)-1-pipérazinyl]-1-méthyl-4-(1-pipéridinyl)-1H-pyrazolo[3,4-d]pyrimidine [French] [ACD/IUPAC Name]
6-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-4-(piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine
6-(4-(2-methoxyphenyl)piperazin-1-yl)-1-methyl-4-(piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine
6-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-1-methyl-4-piperidin-1-yl-1H-pyrazolo[3,4-d]pyrimidine
6-[4-(2-Methoxyphenyl)piperazin-1-yl]-1-methyl-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine
897619-48-6 [RN]

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

ZINC04272783 [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: 634.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 337.6±34.3 °C
Index of Refraction: 1.692
Molar Refractivity: 117.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.30
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 7.59
ACD/KOC (pH 7.4): 83.86
Polar Surface Area: 63 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 306.0±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-011  (Modified Grain method)
    Subcooled liquid VP: 1.85E-009 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):  0.1193
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1173 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.629E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -11.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0697
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4761  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4729  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3401
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9269
 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):  2.47E-007 Pa (1.85E-009 mm Hg)
  Log Koa (Koawin est  ): 16.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.2 
       Octanol/air (Koa) model:  4.99E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 396.0799 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.443 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.325E+004
      Log Koc:  4.366 

 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 = 3.234 (BCF = 1713)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.625E+009  hours   (3.177E+008 days)
    Half-Life from Model Lake : 8.319E+010  hours   (3.466E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.000157        0.648        1000       
   Water     2.75            4.32e+003    1000       
   Soil      80.2            8.64e+003    1000       
   Sediment  17              3.89e+004    0          
     Persistence Time: 9.58e+003 hr

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