ChemSpider 2D Image | 2-{[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl](ethyl)amino}ethanol | C17H22N6O

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

  • Molecular FormulaC17H22N6O
  • Average mass326.396 Da
  • Monoisotopic mass326.185516 Da
  • ChemSpider ID5551696

More details:

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

2-{[4-(benzylamino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl](ethyl)amino}ethan-1-ol
2-{[4-(Benzylamino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl](ethyl)amino}ethanol [ACD/IUPAC Name]
2-{[4-(Benzylamino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl](ethyl)amino}ethanol [German] [ACD/IUPAC Name]
2-{[4-(Benzylamino)-1-méthyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl](éthyl)amino}éthanol [French] [ACD/IUPAC Name]
2-{[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl](ethyl)amino}ethanol
Ethanol, 2-[ethyl[1-methyl-4-[(phenylmethyl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]- [ACD/Index Name]
2-((4-(benzylamino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)(ethyl)amino)ethanol
2-[(4-Benzylamino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-ethyl-amino]-ethanol
2-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-ethylamino]ethanol
897619-30-6 [RN]

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

ZINC04374969 [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: 554.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 289.0±32.9 °C
    Index of Refraction: 1.652
    Molar Refractivity: 93.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 17.48
    ACD/KOC (pH 5.5): 235.48
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 28.00
    ACD/KOC (pH 7.4): 377.17
    Polar Surface Area: 79 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 256.7±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-012  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  88.17
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3223.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.442E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -13.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4400
   Biowin2 (Non-Linear Model)     :   0.0552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2701  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1148  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1976
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8267
 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):  3.64E-008 Pa (2.73E-010 mm Hg)
  Log Koa (Koawin est  ): 15.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  82.4 
       Octanol/air (Koa) model:  1.36E+003 
   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 = 237.3656 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 Hrs
   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    :  1085
      Log Koc:  3.035 

 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 = 0.443 (BCF = 2.771)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+012  hours   (4.649E+010 days)
    Half-Life from Model Lake : 1.217E+013  hours   (5.072E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       3.68e-005       1.08         1000       
   Water     17.9            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement