ChemSpider 2D Image | 2-(Methyl{4-[(3-methylphenyl)amino]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)ethanol | C21H22N6O

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

  • Molecular FormulaC21H22N6O
  • Average mass374.439 Da
  • Monoisotopic mass374.185516 Da
  • ChemSpider ID18414919

More details:

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

2-(Methyl{4-[(3-methylphenyl)amino]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)ethanol [ACD/IUPAC Name]
2-(Methyl{4-[(3-methylphenyl)amino]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)ethanol [German] [ACD/IUPAC Name]
2-(Méthyl{4-[(3-méthylphényl)amino]-1-phényl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[methyl[4-[(3-methylphenyl)amino]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]- [ACD/Index Name]
2-(methyl(1-phenyl-4-(m-tolylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino)ethanol
2-[Methyl-(1-phenyl-4-m-tolylamino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-amino]-ethanol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 567.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 296.8±32.9 °C
Index of Refraction: 1.674
Molar Refractivity: 109.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 195.17
ACD/KOC (pH 5.5): 1455.45
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 225.52
ACD/KOC (pH 7.4): 1681.80
Polar Surface Area: 79 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 292.4±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-015  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  2.218
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  274.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.186E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -16.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4718
   Biowin2 (Non-Linear Model)     :   0.0500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0891  (months      )
   Biowin4 (Primary Survey Model) :   2.9769  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2603
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5193
 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):  2.92E-010 Pa (2.19E-012 mm Hg)
  Log Koa (Koawin est  ): 20.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+004 
       Octanol/air (Koa) model:  1.04E+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 = 416.2457 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.501 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    :  2557
      Log Koc:  3.408 

 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 = 1.623 (BCF = 41.99)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.71E+015  hours   (1.129E+014 days)
    Half-Life from Model Lake : 2.957E+016  hours   (1.232E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       1.29e-006       0.617        1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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