ChemSpider 2D Image | 2,5-Dimethyl-3-(4-methylphenyl)-N-[2-(4-morpholinyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine | C21H27N5O

2,5-Dimethyl-3-(4-methylphenyl)-N-[2-(4-morpholinyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC21H27N5O
  • Average mass365.472 Da
  • Monoisotopic mass365.221558 Da
  • ChemSpider ID4092760

More details:

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

2,5-Dimethyl-3-(4-methylphenyl)-N-[2-(4-morpholinyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
2,5-Dimethyl-3-(4-methylphenyl)-N-[2-(4-morpholinyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
2,5-Diméthyl-3-(4-méthylphényl)-N-[2-(4-morpholinyl)éthyl]pyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 2,5-dimethyl-3-(4-methylphenyl)-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
(2,5-Dimethyl-3-p-tolyl-pyrazolo[1,5-a]pyrimidin-7-yl)-(2-morpholin-4-yl-ethyl)-amine
2,5-dimethyl-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine
2,5-dimethyl-3-(4-methylphenyl)-N-[2-(morpholin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
2,5-dimethyl-N-(2-morpholinoethyl)-3-(p-tolyl)pyrazolo[1,5-a]pyrimidin-7-amine
902037-43-8 [RN]
AC1NKAY5
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.643
    Molar Refractivity: 107.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 3.15
    ACD/KOC (pH 5.5): 30.43
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 73.04
    ACD/KOC (pH 7.4): 705.70
    Polar Surface Area: 55 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 296.1±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-010  (Modified Grain method)
    Subcooled liquid VP: 1.28E-008 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):  118.9
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9072.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.409E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -15.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0488
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7685  (months      )
   Biowin4 (Primary Survey Model) :   2.7087  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2730
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7944
 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):  1.71E-006 Pa (1.28E-008 mm Hg)
  Log Koa (Koawin est  ): 18.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76 
       Octanol/air (Koa) model:  2.17E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 366.7475 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.998 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8041
      Log Koc:  3.905 

 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 = 1.672 (BCF = 47.02)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.371E+014  hours   (1.405E+013 days)
    Half-Life from Model Lake : 3.678E+015  hours   (1.532E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       1.69e-009       0.7          1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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