ChemSpider 2D Image | 1H-pyrazolo[3,4-d]pyrimidin-4-ol, 6-(aminomethyl)-1-phenyl- | C12H11N5O

1H-pyrazolo[3,4-d]pyrimidin-4-ol, 6-(aminomethyl)-1-phenyl-

  • Molecular FormulaC12H11N5O
  • Average mass241.249 Da
  • Monoisotopic mass241.096359 Da
  • ChemSpider ID11877442

More details:

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

1H-pyrazolo[3,4-d]pyrimidin-4-ol, 6-(aminomethyl)-1-phenyl-
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 6-(aminomethyl)-1,5-dihydro-1-phenyl- [ACD/Index Name]
6-(Aminomethyl)-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
6-(Aminomethyl)-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [ACD/IUPAC Name]
6-(Aminométhyl)-1-phényl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
6-(aminomethyl)-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
6-(aminomethyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
6-(aminomethyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol
6-(aminomethyl)-1-phenyl-5-hydropyrazolo[5,4-d]pyrimidin-4-one
6-(azaniumylmethyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-olate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.768
    Molar Refractivity: 66.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.14
    ACD/LogD (pH 5.5): -2.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.96
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.18
    Polar Surface Area: 85 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 69.3±7.0 dyne/cm
    Molar Volume: 159.3±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-011  (Modified Grain method)
    Subcooled liquid VP: 3.03E-009 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):  1.162e+004
       log Kow used: 0.42 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.163E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -17.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1248
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6583  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2530
   Biowin6 (MITI Non-Linear Model):   0.0637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1171
 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):  4.04E-007 Pa (3.03E-009 mm Hg)
  Log Koa (Koawin est  ): 17.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43 
       Octanol/air (Koa) model:  1.27E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2171 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  767.2
      Log Koc:  2.885 

 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: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.334E+015  hours   (3.056E+014 days)
    Half-Life from Model Lake :     8E+016  hours   (3.334E+015 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       7.58e-010       4.49         1000       
   Water     44.7            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 996 hr

    Click to predict properties on the Chemicalize site


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