ChemSpider 2D Image | 2-({6-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethanol | C19H25N7O2

2-({6-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethanol

  • Molecular FormulaC19H25N7O2
  • Average mass383.448 Da
  • Monoisotopic mass383.206970 Da
  • ChemSpider ID5501211

More details:

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

2-({6-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethanol [ACD/IUPAC Name]
2-({6-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethanol [German] [ACD/IUPAC Name]
2-({6-[4-(2-Méthoxyphényl)-1-pipérazinyl]-1-méthyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)éthanol [French] [ACD/IUPAC Name]
2-({6-[4-(2-Methoxyphenyl)piperazin-1-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethanol
Ethanol, 2-[[6-[4-(2-methoxyphenyl)-1-piperazinyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]- [ACD/Index Name]
2-{6-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino}-ethanol

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

ZINC04272773 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 667.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 357.2±34.3 °C
Index of Refraction: 1.688
Molar Refractivity: 105.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.57
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.24
ACD/KOC (pH 7.4): 95.72
Polar Surface Area: 92 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 56.2±7.0 dyne/cm
Molar Volume: 277.5±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-014  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  48.57
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.078E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -16.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2114
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8091  (months      )
   Biowin4 (Primary Survey Model) :   2.8167  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1800
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3450
 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):  5.31E-010 Pa (3.98E-012 mm Hg)
  Log Koa (Koawin est  ): 19.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E+003 
       Octanol/air (Koa) model:  2.86E+006 
   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 = 385.3176 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.986 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    :  263.8
      Log Koc:  2.421 

 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 = 0.365 (BCF = 2.316)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.221E+015  hours   (1.342E+014 days)
    Half-Life from Model Lake : 3.513E+016  hours   (1.464E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       8.08e-007       0.666        1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

Click to predict properties on the Chemicalize site


Advertisement