ChemSpider 2D Image | 3-{[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-1-ol | C15H17N5O

3-{[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-1-ol

  • Molecular FormulaC15H17N5O
  • Average mass283.328 Da
  • Monoisotopic mass283.143311 Da
  • ChemSpider ID1284675

More details:

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

1-Propanol, 3-[[1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]- [ACD/Index Name]
3-{[1-(3-Methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-1-propanol [ACD/IUPAC Name]
3-{[1-(3-Methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-1-propanol [German] [ACD/IUPAC Name]
3-{[1-(3-Méthylphényl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-1-propanol [French] [ACD/IUPAC Name]
3-{[1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-1-ol
3-{[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-1-ol
3-(1-m-Tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-propan-1-ol
3-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
3-{[1-(3-methylphenyl)pyrazolo[4,5-e]pyrimidin-4-yl]amino}propan-1-ol
393820-97-8 [RN]

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

EU-0062076 [DBID]
MLS000100854 [DBID]
SMR000017390 [DBID]
ZINC01795917 [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: 480.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 244.5±28.7 °C
    Index of Refraction: 1.677
    Molar Refractivity: 80.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.50
    ACD/KOC (pH 5.5): 222.88
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.80
    ACD/KOC (pH 7.4): 227.79
    Polar Surface Area: 76 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 53.5±7.0 dyne/cm
    Molar Volume: 214.6±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-011  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  597.6
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9509e+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 :   3.92E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.778E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -17.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5923
   Biowin2 (Non-Linear Model)     :   0.2267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5232  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1117
   Biowin6 (MITI Non-Linear Model):   0.0277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1754
 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):  2.47E-007 Pa (1.85E-009 mm Hg)
  Log Koa (Koawin est  ): 19.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.2 
       Octanol/air (Koa) model:  6.84E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.2370 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  332.9
      Log Koc:  2.522 

 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 = -0.079 (BCF = 0.8329)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.514E+016  hours   (1.048E+015 days)
    Half-Life from Model Lake : 2.743E+017  hours   (1.143E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       2.67e-010       1.14         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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