ChemSpider 2D Image | 1-(4-Methylbenzyl)-4-(4-morpholinyl)-1H-pyrazolo[3,4-d]pyrimidine | C17H19N5O

1-(4-Methylbenzyl)-4-(4-morpholinyl)-1H-pyrazolo[3,4-d]pyrimidine

  • Molecular FormulaC17H19N5O
  • Average mass309.366 Da
  • Monoisotopic mass309.158966 Da
  • ChemSpider ID575757

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

1-(4-Methylbenzyl)-4-(4-morpholinyl)-1H-pyrazolo[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
1-(4-Methylbenzyl)-4-(4-morpholinyl)-1H-pyrazolo[3,4-d]pyrimidine [ACD/IUPAC Name]
1-(4-Méthylbenzyl)-4-(4-morpholinyl)-1H-pyrazolo[3,4-d]pyrimidine [French] [ACD/IUPAC Name]
1-(4-Methyl-benzyl)-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidine
1H-Pyrazolo[3,4-d]pyrimidine, 1-[(4-methylphenyl)methyl]-4-(4-morpholinyl)- [ACD/Index Name]
1-(4-methylbenzyl)-4-(morpholin-4-yl)-1H-pyrazolo[3,4-d]pyrimidine
4-[1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]morpholine
4-{1-[(4-methylphenyl)methyl]pyrazolo[4,5-e]pyrimidin-4-yl}morpholine
612524-01-3 [RN]
AC1LD6C1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41980310 [DBID]
BAS 06333546 [DBID]
IFLab1_005685 [DBID]
MLS000077697 [DBID]
SMR000035893 [DBID]
ZINC00352616 [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: 526.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 272.0±30.1 °C
    Index of Refraction: 1.687
    Molar Refractivity: 89.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 18.74
    ACD/KOC (pH 5.5): 266.20
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.34
    ACD/KOC (pH 7.4): 331.52
    Polar Surface Area: 56 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 233.5±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-009  (Modified Grain method)
    Subcooled liquid VP: 3.69E-007 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):  45.34
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.935E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -11.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1023
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1772  (months      )
   Biowin4 (Primary Survey Model) :   3.0351  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1776
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9278
 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):  4.92E-005 Pa (3.69E-007 mm Hg)
  Log Koa (Koawin est  ): 14.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.061 
       Octanol/air (Koa) model:  89.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.688 
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.0906 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.300 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1564
      Log Koc:  3.194 

 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 = 1.444 (BCF = 27.79)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.549E+010  hours   (1.062E+009 days)
    Half-Life from Model Lake : 2.781E+011  hours   (1.159E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       8.73e-007       0.91         1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.182           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


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