ChemSpider 2D Image | N-(2-Furylmethyl)-1-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C17H15N5O2

N-(2-Furylmethyl)-1-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC17H15N5O2
  • Average mass321.333 Da
  • Monoisotopic mass321.122589 Da
  • ChemSpider ID574890

More details:

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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, N-(2-furanylmethyl)-1-(4-methoxyphenyl)- [ACD/Index Name]
N-(2-Furylmethyl)-1-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-1-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-(2-Furylméthyl)-1-(4-méthoxyphényl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
393784-50-4 [RN]
N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

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

MLS000036780 [DBID]
SMR000035746 [DBID]
ZINC00552654 [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: 467.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.4±28.7 °C
    Index of Refraction: 1.690
    Molar Refractivity: 89.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 72.91
    ACD/KOC (pH 5.5): 746.22
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 74.15
    ACD/KOC (pH 7.4): 758.97
    Polar Surface Area: 78 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 233.9±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-009  (Modified Grain method)
    Subcooled liquid VP: 1.07E-007 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):  75.27
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2841.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.201E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -15.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4927
   Biowin2 (Non-Linear Model)     :   0.2292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1876
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2095
 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):  1.43E-005 Pa (1.07E-007 mm Hg)
  Log Koa (Koawin est  ): 18.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  6.31E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.884 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 325.5146 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.658 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.682E+004
      Log Koc:  4.226 

 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 = 1.182 (BCF = 15.2)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.006E+014  hours   (1.669E+013 days)
    Half-Life from Model Lake :  4.37E+015  hours   (1.821E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       2.65e-010       0.789        1000       
   Water     16.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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