ChemSpider 2D Image | 2-(2-(1H-indol-3-yl)ethylamino)-4-(2-methoxyphenyl)-8-methyl-1H-pyrimido[1,2-a][1,3,5]triazin-6(4H)-one | C24H24N6O2

2-(2-(1H-indol-3-yl)ethylamino)-4-(2-methoxyphenyl)-8-methyl-1H-pyrimido[1,2-a][1,3,5]triazin-6(4H)-one

  • Molecular FormulaC24H24N6O2
  • Average mass428.486 Da
  • Monoisotopic mass428.196075 Da
  • ChemSpider ID12216700

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

2-(2-(1H-indol-3-yl)ethylamino)-4-(2-methoxyphenyl)-8-methyl-1H-pyrimido[1,2-a][1,3,5]triazin-6(4H)-one
2-{[2-(1H-Indol-3-yl)ethyl]amino}-4-(2-methoxyphenyl)-8-methyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-on [German] [ACD/IUPAC Name]
2-{[2-(1H-Indol-3-yl)ethyl]amino}-4-(2-methoxyphenyl)-8-methyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one [ACD/IUPAC Name]
2-{[2-(1H-Indol-3-yl)éthyl]amino}-4-(2-méthoxyphényl)-8-méthyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one [French] [ACD/IUPAC Name]
6H-Pyrimido[1,2-a]-1,3,5-triazin-6-one, 1,4-dihydro-2-[[2-(1H-indol-3-yl)ethyl]amino]-4-(2-methoxyphenyl)-8-methyl- [ACD/Index Name]
6H-pyrimido[1,2-a]-1,3,5-triazin-6-one, 4,9-dihydro-2-[[2-(1H-indol-3-yl)ethyl]amino]-4-(2-methoxyphenyl)-8-methyl-
2-[2-(1H-Indol-3-yl)-ethylamino]-4-(2-methoxy-phenyl)-8-methyl-1,4-dihydro-pyrimido[1,2-a][1,3,5]triazin-6-one
2-[2-(1H-indol-3-yl)ethylamino]-4-(2-methoxyphenyl)-8-methyl-4,9-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
2-[2-(1H-Indol-3-yl)-ethylamino]-4-(2-methoxy-phenyl)-8-methyl-4,9-dihydro-pyrimido[1,2-a][1,3,5]triazin-6-one
2-{[2-(1H-indol-3-yl)ethyl]amino}-4-(2-methoxyphenyl)-8-methyl-4,9-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 637.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 339.3±34.3 °C
    Index of Refraction: 1.706
    Molar Refractivity: 121.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 13.49
    ACD/KOC (pH 5.5): 159.33
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.50
    ACD/KOC (pH 7.4): 513.80
    Polar Surface Area: 94 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 312.4±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-017  (Modified Grain method)
    Subcooled liquid VP: 3.71E-014 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):  43.16
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.482E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -20.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9403
   Biowin2 (Non-Linear Model)     :   0.9199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0651  (months      )
   Biowin4 (Primary Survey Model) :   3.4435  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1758
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7080
 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):  4.95E-012 Pa (3.71E-014 mm Hg)
  Log Koa (Koawin est  ): 22.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E+005 
       Octanol/air (Koa) model:  9.06E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 396.8788 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.404 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.463E+006
      Log Koc:  6.737 

 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 = 0.809 (BCF = 6.439)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.003E+019  hours   (8.347E+017 days)
    Half-Life from Model Lake : 2.185E+020  hours   (9.106E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       2.7e-008        0.63         1000       
   Water     24              1.44e+003    1000       
   Soil      75.9            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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