ChemSpider 2D Image | N-(2-Furylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C10H9N5O

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

  • Molecular FormulaC10H9N5O
  • Average mass215.211 Da
  • Monoisotopic mass215.080704 Da
  • ChemSpider ID190592

More details:






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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, N-(2-furanylmethyl)- [ACD/Index Name]
N-(2-Furylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-(2-Furylméthyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
4-[[(2-FURANYL)METHYL]AMINO]-1H-PYRAZOLO[3,4-D]PYRIMIDINE
4-furfurylaminopyrazolo[3,4-d]pyrimidine
99057-46-2 [RN]
AC1L57LU
AGN-PC-0JN9TG
CHEMBL1300516
More...

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

NCI60_001204 [DBID]
NCIMech_000232 [DBID]
NSC1620 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 453.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 227.9±25.9 °C
    Index of Refraction: 1.756
    Molar Refractivity: 59.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.83
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 4.63
    ACD/KOC (pH 5.5): 103.10
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 4.80
    ACD/KOC (pH 7.4): 106.98
    Polar Surface Area: 80 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 84.6±3.0 dyne/cm
    Molar Volume: 144.5±3.0 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) =  0.60
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  403.50  (Adapted Stein & Brown method)
        Melting Pt (deg C):  167.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.32E-007  (Modified Grain method)
        Subcooled liquid VP: 6.83E-006 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):  1.124e+004
           log Kow used: 0.60 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.7008e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.22E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.845E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.60  (KowWin est)
      Log Kaw used:  -12.302  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.902
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4113
       Biowin2 (Non-Linear Model)     :   0.1241
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5886  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4289  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1004
       Biowin6 (MITI Non-Linear Model):   0.0117
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0738
     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):  0.000911 Pa (6.83E-006 mm Hg)
      Log Koa (Koawin est  ): 12.902
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00329 
           Octanol/air (Koa) model:  1.96 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.106 
           Mackay model           :  0.209 
           Octanol/air (Koa) model:  0.994 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 309.3226 E-12 cm3/molecule-sec
          Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    24.897 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  612.6
          Log Koc:  2.787 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.60 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  7.04E+010  hours   (2.933E+009 days)
        Half-Life from Model Lake :  7.68E+011  hours   (3.2E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       1.9e-007        0.83         1000       
       Water     43.9            900          1000       
       Soil      56              1.8e+003     1000       
       Sediment  0.0876          8.1e+003     0          
         Persistence Time: 1.01e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement