ChemSpider 2D Image | N,1-Dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C7H9N5

N,1-Dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC7H9N5
  • Average mass163.180 Da
  • Monoisotopic mass163.085800 Da
  • ChemSpider ID190517

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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, N,1-dimethyl- [ACD/Index Name]
5334-49-6 [RN]
N,1-Dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N,1-Dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
N,1-Diméthyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
1H-Pyrazolo[3, 4-d]pyrimidin-4-amine, N,1-dimethyl-
1H-Pyrazolo[3, 4-d]pyrimidine, 1-methyl-4- (methylamino)-
1H-Pyrazolo[3,4-d]pyrimidine, 1-methyl-4-(methylamino)-
1-Methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidine
1-Methyl-4-methylaminopyrazolo[3,4d]pyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC1426 [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: 342.0±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 160.6±22.3 °C
    Index of Refraction: 1.713
    Molar Refractivity: 45.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.24
    ACD/LogD (pH 5.5): 0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 31.02
    ACD/LogD (pH 7.4): 0.35
    ACD/BCF (pH 7.4): 1.10
    ACD/KOC (pH 7.4): 37.12
    Polar Surface Area: 56 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 53.0±7.0 dyne/cm
    Molar Volume: 116.1±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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000218  (Modified Grain method)
    Subcooled liquid VP: 0.0015 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):  3.205e+004
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -9.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4361
   Biowin2 (Non-Linear Model)     :   0.2287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0862
   Biowin6 (MITI Non-Linear Model):   0.0418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2083
 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):  0.2 Pa (0.0015 mm Hg)
  Log Koa (Koawin est  ): 10.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  0.00436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000542 
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.4008 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00087 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.44
      Log Koc:  1.667 

 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: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.315E+008  hours   (9.648E+006 days)
    Half-Life from Model Lake : 2.526E+009  hours   (1.052E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.44e-005       1.27         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr

    Click to predict properties on the Chemicalize site


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