ChemSpider 2D Image | 2-[{4-[(3,5-Dimethylphenyl)amino]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}(ethyl)amino]ethanol | C23H26N6O

2-[{4-[(3,5-Dimethylphenyl)amino]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}(ethyl)amino]ethanol

  • Molecular FormulaC23H26N6O
  • Average mass402.492 Da
  • Monoisotopic mass402.216797 Da
  • ChemSpider ID18414961

More details:

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

2-[{4-[(3,5-Dimethylphenyl)amino]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}(ethyl)amino]ethanol [ACD/IUPAC Name]
2-[{4-[(3,5-Dimethylphenyl)amino]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}(ethyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[{4-[(3,5-Diméthylphényl)amino]-1-phényl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}(éthyl)amino]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[4-[(3,5-dimethylphenyl)amino]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]ethylamino]- [ACD/Index Name]
2-((4-((3,5-dimethylphenyl)amino)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)(ethyl)amino)ethanol
2-{[4-(3,5-Dimethyl-phenylamino)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-ethyl-amino}-ethanol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 579.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 304.5±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 118.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 858.17
ACD/KOC (pH 5.5): 4280.64
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 929.18
ACD/KOC (pH 7.4): 4634.86
Polar Surface Area: 79 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 323.6±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-015  (Modified Grain method)
    Subcooled liquid VP: 4.11E-013 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):  0.1933
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.726E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -16.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5131
   Biowin2 (Non-Linear Model)     :   0.0592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9522  (months      )
   Biowin4 (Primary Survey Model) :   2.8679  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2611
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7697
 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):  5.48E-011 Pa (4.11E-013 mm Hg)
  Log Koa (Koawin est  ): 21.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E+004 
       Octanol/air (Koa) model:  7.78E+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 = 423.9704 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.164 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    :  8003
      Log Koc:  3.903 

 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 = 2.423 (BCF = 264.7)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.916E+015  hours   (7.984E+013 days)
    Half-Life from Model Lake :  2.09E+016  hours   (8.71E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       9.14e-006       0.606        1000       
   Water     6.53            1.44e+003    1000       
   Soil      77.5            2.88e+003    1000       
   Sediment  16              1.3e+004     0          
     Persistence Time: 3.39e+003 hr

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