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Search term: ZQUZMHVGROVSJA-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 3-(2-Methoxyphenyl)-5-methyl-N-[2-(4-morpholinyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine | C20H25N5O2

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

  • Molecular FormulaC20H25N5O2
  • Average mass367.445 Da
  • Monoisotopic mass367.200836 Da
  • ChemSpider ID4151341

More details:

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

3-(2-Methoxyphenyl)-5-methyl-N-[2-(4-morpholinyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
3-(2-Methoxyphenyl)-5-methyl-N-[2-(4-morpholinyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
3-(2-Méthoxyphényl)-5-méthyl-N-[2-(4-morpholinyl)éthyl]pyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 3-(2-methoxyphenyl)-5-methyl-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
[3-(2-Methoxy-phenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7-yl]-(2-morpholin-4-yl-ethyl)-amine
3-(2-methoxyphenyl)-5-methyl-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine
3-(2-methoxyphenyl)-5-methyl-N-(2-morpholinoethyl)pyrazolo[1,5-a]pyrimidin-7-amine
3-(2-methoxyphenyl)-5-methyl-N-[2-(morpholin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
902336-45-2 [RN]
AC1NM27Z
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.644
    Molar Refractivity: 104.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 1.21
    ACD/KOC (pH 5.5): 16.90
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 20.36
    ACD/KOC (pH 7.4): 283.57
    Polar Surface Area: 64 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 287.4±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  848.7
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48240 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.039E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -17.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0272
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8558  (months      )
   Biowin4 (Primary Survey Model) :   2.9201  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1579
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0478
 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):  1.65E-006 Pa (1.24E-008 mm Hg)
  Log Koa (Koawin est  ): 19.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81 
       Octanol/air (Koa) model:  4.39E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 378.5151 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.346 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    :  2182
      Log Koc:  3.339 

 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 = 0.892 (BCF = 7.794)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.971E+015  hours   (2.905E+014 days)
    Half-Life from Model Lake : 7.605E+016  hours   (3.169E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       1.16e-010       0.678        1000       
   Water     21.7            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


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