ChemSpider 2D Image | N-Isopropyl-1-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C15H17N5O

N-Isopropyl-1-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC15H17N5O
  • Average mass283.328 Da
  • Monoisotopic mass283.143311 Da
  • ChemSpider ID574931

More details:

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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-(4-methoxyphenyl)-N-(1-methylethyl)- [ACD/Index Name]
N-Isopropyl-1-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-Isopropyl-1-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-Isopropyl-1-(4-méthoxyphényl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
1-(4-methoxyphenyl)-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
1-(4-methoxyphenyl)-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
393784-06-0 [RN]
Isopropyl-[1-(4-methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-amine
isopropyl-[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amine

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

EU-0095049 [DBID]
MLS000036777 [DBID]
SMR000037835 [DBID]
ZINC00425590 [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: 416.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.4±28.7 °C
    Index of Refraction: 1.650
    Molar Refractivity: 81.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 49.70
    ACD/KOC (pH 5.5): 566.11
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 50.88
    ACD/KOC (pH 7.4): 579.59
    Polar Surface Area: 65 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 222.1±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-008  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  96.95
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8823.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.573E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -14.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5108
   Biowin2 (Non-Linear Model)     :   0.3377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0934
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2409
 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):  0.00022 Pa (1.65E-006 mm Hg)
  Log Koa (Koawin est  ): 17.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  3.98E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.33 
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.5686 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2199
      Log Koc:  3.342 

 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 = 1.283 (BCF = 19.18)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.717E+013  hours   (7.154E+011 days)
    Half-Life from Model Lake : 1.873E+014  hours   (7.804E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       7.73e-010       1.09         1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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