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ChemSpider 2D Image | 5-Methyl-N-[2-(4-morpholinyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine | C16H18N6O

5-Methyl-N-[2-(4-morpholinyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC16H18N6O
  • Average mass310.354 Da
  • Monoisotopic mass310.154205 Da
  • ChemSpider ID580054

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidin-7-amine, 5-methyl-N-[2-(4-morpholinyl)phenyl]- [ACD/Index Name]
5-Methyl-N-[2-(4-morpholinyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
5-Methyl-N-[2-(4-morpholinyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
5-Méthyl-N-[2-(4-morpholinyl)phényl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
5-methyl-N-(2-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
5-methyl-N-[2-(morpholin-4-yl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
896832-07-8 [RN]
AC1LDGBH
AGN-PC-0JUN96
CHEMBL1497834
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000039574 [DBID]
MLS000116629 [DBID]
SMR000035415 [DBID]
ZINC02221707 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.716
    Molar Refractivity: 87.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.65
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 6.01
    ACD/KOC (pH 5.5): 114.56
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 8.30
    ACD/KOC (pH 7.4): 158.01
    Polar Surface Area: 68 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 57.5±7.0 dyne/cm
    Molar Volume: 222.2±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-009  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  827.6
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0584e+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 :   8.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.635E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -14.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1319
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0400  (months      )
   Biowin4 (Primary Survey Model) :   2.9253  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2826
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1982
 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):  4.13E-005 Pa (3.1E-007 mm Hg)
  Log Koa (Koawin est  ): 15.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0726 
       Octanol/air (Koa) model:  1.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.724 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.8064 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.123 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2411
      Log Koc:  3.382 

 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 = 0.301 (BCF = 2.002)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.156E+013  hours   (4.818E+011 days)
    Half-Life from Model Lake : 1.261E+014  hours   (5.256E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       4.1e-009        0.871        1000       
   Water     38.7            1.44e+003    1000       
   Soil      61.3            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.39e+003 hr

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