ChemSpider 2D Image | 2-[(2,3-Dimethylphenyl)amino]-4-(4-ethoxyphenyl)-8-methyl-4,9-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one | C23H25N5O2

2-[(2,3-Dimethylphenyl)amino]-4-(4-ethoxyphenyl)-8-methyl-4,9-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one

  • Molecular FormulaC23H25N5O2
  • Average mass403.477 Da
  • Monoisotopic mass403.200836 Da
  • ChemSpider ID4805735

More details:






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

2-[(2,3-Dimethylphenyl)amino]-4-(4-ethoxyphenyl)-8-methyl-4,9-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-on [German] [ACD/IUPAC Name]
2-[(2,3-Dimethylphenyl)amino]-4-(4-ethoxyphenyl)-8-methyl-4,9-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one [ACD/IUPAC Name]
2-[(2,3-Diméthylphényl)amino]-4-(4-éthoxyphényl)-8-méthyl-4,9-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, 2-[(2,3-dimethylphenyl)amino]-4-(4-ethoxyphenyl)-1,4-dihydro-8-methyl-
6H-Pyrimido[1,2-a]-1,3,5-triazin-6-one, 2-[(2,3-dimethylphenyl)amino]-4-(4-ethoxyphenyl)-4,9-dihydro-8-methyl- [ACD/Index Name]
2-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-8-methyl-4,9-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
2-(2,3-Dimethyl-phenylamino)-4-(4-ethoxy-phenyl)-8-methyl-1,4-dihydro-pyrimido[1,2-a][1,3,5]triazin-6-one
2-(2,3-Dimethyl-phenylamino)-4-(4-ethoxy-phenyl)-8-methyl-4,9-dihydro-pyrimido[1,2-a][1,3,5]triazin-6-one
2-[(2,3-dimethylphenyl)amino]-4-(4-ethoxyphenyl)-8-methyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one
2-[(2,3-dimethylphenyl)amino]-4-(4-ethoxyphenyl)-8-methyl-5-hydro-1H,4H-pyrimidino[2,1-b]1,3,5-triazin-6-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 549.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.3±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 116.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 234.45
ACD/KOC (pH 5.5): 1724.79
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 236.99
ACD/KOC (pH 7.4): 1743.51
Polar Surface Area: 78 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 318.5±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-015  (Modified Grain method)
    Subcooled liquid VP: 2.96E-012 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):  29.63
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.149E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -16.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7731
   Biowin2 (Non-Linear Model)     :   0.8124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9105  (months      )
   Biowin4 (Primary Survey Model) :   3.3027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1369
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4167
 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):  3.95E-010 Pa (2.96E-012 mm Hg)
  Log Koa (Koawin est  ): 18.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E+003 
       Octanol/air (Koa) model:  9.16E+005 
   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 = 264.1766 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.151 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    :  2.87E+005
      Log Koc:  5.458 

 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 = 1.097 (BCF = 12.49)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   8.4E+014  hours   (3.5E+013 days)
    Half-Life from Model Lake : 9.164E+015  hours   (3.818E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       5.32e-006       0.934        1000       
   Water     17              1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 2.22e+003 hr




                    

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