ChemSpider 2D Image | N-(4-Ethoxyphenyl)-1-phenyl-6-(4-phenyl-1-piperazinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C29H29N7O

N-(4-Ethoxyphenyl)-1-phenyl-6-(4-phenyl-1-piperazinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC29H29N7O
  • Average mass491.587 Da
  • Monoisotopic mass491.243347 Da
  • ChemSpider ID21081275

More details:

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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, N-(4-ethoxyphenyl)-1-phenyl-6-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
N-(4-Ethoxyphenyl)-1-phenyl-6-(4-phenyl-1-piperazinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-1-phenyl-6-(4-phenyl-1-piperazinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-1-phényl-6-(4-phényl-1-pipérazinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
N-(4-ethoxyphenyl)-1-phenyl-6-(4-phenylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
(4-Ethoxy-phenyl)-[1-phenyl-6-(4-phenyl-piperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-amine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 682.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 366.8±34.3 °C
Index of Refraction: 1.685
Molar Refractivity: 146.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 679.51
ACD/KOC (pH 5.5): 2914.60
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1556.99
ACD/KOC (pH 7.4): 6678.29
Polar Surface Area: 71 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 384.6±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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-015  (Modified Grain method)
    Subcooled liquid VP: 1.63E-012 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):  0.001961
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.333E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -16.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2573
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4541  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5410  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6305
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9422
 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):  2.17E-010 Pa (1.63E-012 mm Hg)
  Log Koa (Koawin est  ): 23.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+004 
       Octanol/air (Koa) model:  5.47E+010 
   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 = 448.9095 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.155 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    :  3.136E+006
      Log Koc:  6.496 

 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 = 4.364 (BCF = 2.311e+004)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.113E+015  hours   (1.297E+014 days)
    Half-Life from Model Lake : 3.396E+016  hours   (1.415E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  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       4.59e-007       0.572        1000       
   Water     0.771           4.32e+003    1000       
   Soil      55.1            8.64e+003    1000       
   Sediment  44.2            3.89e+004    0          
     Persistence Time: 1.43e+004 hr

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