ChemSpider 2D Image | 2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1-(4-ethoxyphenyl)-1,5-dihydro-4H-imidazol-4-one | C17H19N5O2

2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1-(4-ethoxyphenyl)-1,5-dihydro-4H-imidazol-4-one

  • Molecular FormulaC17H19N5O2
  • Average mass325.365 Da
  • Monoisotopic mass325.153870 Da
  • ChemSpider ID578652

More details:

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

2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1-(4-ethoxyphenyl)-1,5-dihydro-4H-imidazol-4-on [German] [ACD/IUPAC Name]
2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1-(4-ethoxyphenyl)-1,5-dihydro-4H-imidazol-4-one [ACD/IUPAC Name]
2-[(4,6-Diméthyl-2-pyrimidinyl)amino]-1-(4-éthoxyphényl)-1,5-dihydro-4H-imidazol-4-one [French] [ACD/IUPAC Name]
4H-Imidazol-4-one, 2-[(4,6-dimethyl-2-pyrimidinyl)amino]-1-(4-ethoxyphenyl)-1,5-dihydro- [ACD/Index Name]
2-(4,6-Dimethyl-pyrimidin-2-ylamino)-1-(4-ethoxy-phenyl)-1,5-dihydro-imidazol-4-one
2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(4-ethoxyphenyl)-1,5-dihydro-4H-imidazol-4-one
2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(4-ethoxyphenyl)-2-imidazolin-4-one
2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-ethoxyphenyl)-4H-imidazol-5-one
704876-51-7 [RN]

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

A3697/0156866 [DBID]
BAS 09914778 [DBID]
MLS000042436 [DBID]
SMR000046115 [DBID]
ZINC01429292 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 519.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 268.0±30.7 °C
    Index of Refraction: 1.644
    Molar Refractivity: 91.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 6.66
    ACD/KOC (pH 5.5): 135.15
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 6.66
    ACD/KOC (pH 7.4): 135.16
    Polar Surface Area: 80 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 251.5±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-010  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  106.2
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.294E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -10.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6001
   Biowin2 (Non-Linear Model)     :   0.4710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1374  (months      )
   Biowin4 (Primary Survey Model) :   3.2100  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0247
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6580
 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):  6.59E-006 Pa (4.94E-008 mm Hg)
  Log Koa (Koawin est  ): 12.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  1.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.6790 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.011E+004
      Log Koc:  4.005 

 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 = 1.025 (BCF = 10.6)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.833E+009  hours   (7.64E+007 days)
    Half-Life from Model Lake :     2E+010  hours   (8.334E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       9.42e-005       1.5          1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

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