ChemSpider 2D Image | 1-Methyl-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C12H11N5

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

  • Molecular FormulaC12H11N5
  • Average mass225.249 Da
  • Monoisotopic mass225.101440 Da
  • ChemSpider ID812901

More details:

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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-methyl-N-phenyl- [ACD/Index Name]
1-Methyl-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
1-Methyl-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
1-Méthyl-N-phényl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
(1-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-phenyl-amine
110359-80-3 [RN]
1-methyl-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine

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

BAS 02224743 [DBID]
TimTec1_008042 [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: 430.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 214.1±23.2 °C
    Index of Refraction: 1.712
    Molar Refractivity: 66.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 16.33
    ACD/KOC (pH 5.5): 255.43
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.67
    ACD/KOC (pH 7.4): 260.74
    Polar Surface Area: 56 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 54.3±7.0 dyne/cm
    Molar Volume: 169.0±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-006  (Modified Grain method)
    Subcooled liquid VP: 2.29E-005 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):  588.1
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.090E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -10.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5346
   Biowin2 (Non-Linear Model)     :   0.4261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0577
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0289
 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):  0.00305 Pa (2.29E-005 mm Hg)
  Log Koa (Koawin est  ): 12.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000983 
       Octanol/air (Koa) model:  0.811 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0343 
       Mackay model           :  0.0729 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.6908 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.213 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  225.3
      Log Koc:  2.353 

 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 = 0.868 (BCF = 7.383)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.082E+009  hours   (4.509E+007 days)
    Half-Life from Model Lake : 1.181E+010  hours   (4.919E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       8.02e-006       0.74         1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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