ChemSpider 2D Image | 2-({4-[(2,4-dimethylphenyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl}amino)ethanol | C16H20N6O

2-({4-[(2,4-dimethylphenyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl}amino)ethanol

  • Molecular FormulaC16H20N6O
  • Average mass312.370 Da
  • Monoisotopic mass312.169861 Da
  • ChemSpider ID5501175

More details:

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

2-({4-[(2,4-dimethylphenyl)amino]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)ethan-1-ol
2-({4-[(2,4-Dimethylphenyl)amino]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)ethanol [ACD/IUPAC Name]
2-({4-[(2,4-Dimethylphenyl)amino]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)ethanol [German] [ACD/IUPAC Name]
2-({4-[(2,4-Diméthylphényl)amino]-1-méthyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)éthanol [French] [ACD/IUPAC Name]
2-({4-[(2,4-dimethylphenyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl}amino)ethanol
Ethanol, 2-[[4-[(2,4-dimethylphenyl)amino]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]- [ACD/Index Name]
2-((4-((2,4-dimethylphenyl)amino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino)ethanol
2-[[4-(2,4-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
2-[4-(2,4-Dimethyl-phenylamino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino]-ethanol
894043-13-1 [RN]

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

ZINC04272732 [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: 567.5±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: 297.0±32.9 °C
    Index of Refraction: 1.679
    Molar Refractivity: 88.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.17
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.36
    ACD/KOC (pH 5.5): 391.59
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 32.84
    ACD/KOC (pH 7.4): 423.53
    Polar Surface Area: 88 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 233.7±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-012  (Modified Grain method)
    Subcooled liquid VP: 2.97E-010 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):  93.69
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.435E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -14.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3994
   Biowin2 (Non-Linear Model)     :   0.0488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2492  (months      )
   Biowin4 (Primary Survey Model) :   3.1727  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1564
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7396
 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):  3.96E-008 Pa (2.97E-010 mm Hg)
  Log Koa (Koawin est  ): 16.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  75.8 
       Octanol/air (Koa) model:  1.12E+004 
   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 = 415.2529 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.546 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    :  145.9
      Log Koc:  2.164 

 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 = 0.494 (BCF = 3.117)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.839E+012  hours   (3.266E+011 days)
    Half-Life from Model Lake : 8.552E+013  hours   (3.563E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       3.27e-006       0.618        1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 2.27e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement