ChemSpider 2D Image | (4E)-6-(3,4-Dimethoxyphenyl)-1-ethyl-4-(mesitylimino)-3-methyl-3,4-dihydro-2(1H)-pyrimidinone | C24H29N3O3


  • Molecular FormulaC24H29N3O3
  • Average mass407.505 Da
  • Monoisotopic mass407.220886 Da
  • ChemSpider ID129530
  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-6-(3,4-Dimethoxyphenyl)-1-ethyl-4-(mesitylimino)-3-methyl-3,4-dihydro-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
(4E)-6-(3,4-Dimethoxyphenyl)-1-ethyl-4-(mesitylimino)-3-methyl-3,4-dihydro-2(1H)-pyrimidinone [ACD/IUPAC Name]
(4E)-6-(3,4-Diméthoxyphényl)-1-éthyl-4-(mésitylimino)-3-méthyl-3,4-dihydro-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2(1H)-Pyrimidinone, 6-(3,4-dimethoxyphenyl)-1-ethyl-3,4-dihydro-3-methyl-4-[(2,4,6-trimethylphenyl)imino]-, (4E)- [ACD/Index Name]
117321-77-4 [RN]
2(1H)-Pyrimidinone, 6-(3,4-dimethoxyphenyl)-1-ethyl-3,4-dihydro-3-methyl-4-((2,4,6-trimethylphenyl)imino)-

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

FK 664 [DBID]
FK-664 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 558.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 291.6±32.9 °C
    Index of Refraction: 1.567
    Molar Refractivity: 118.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.90
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 10.63
    ACD/KOC (pH 5.5): 51.15
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 17.29
    ACD/KOC (pH 7.4): 83.22
    Polar Surface Area: 54 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 36.9±7.0 dyne/cm
    Molar Volume: 363.6±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) =  4.83
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  527.21  (Adapted Stein & Brown method)
        Melting Pt (deg C):  225.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.98E-011  (Modified Grain method)
        Subcooled liquid VP: 5.59E-009 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):  0.2052
           log Kow used: 4.83 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.067766 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.58E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.040E-010 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.83  (KowWin est)
      Log Kaw used:  -11.835  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.665
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9814
       Biowin2 (Non-Linear Model)     :   0.9692
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9578  (months      )
       Biowin4 (Primary Survey Model) :   3.2084  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1130
       Biowin6 (MITI Non-Linear Model):   0.0106
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7662
     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):  7.45E-007 Pa (5.59E-009 mm Hg)
      Log Koa (Koawin est  ): 16.665
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.03 
           Octanol/air (Koa) model:  1.14E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.993 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 116.3052 E-12 cm3/molecule-sec
          Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.104 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.318E+005
          Log Koc:  5.521 
     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 = 3.021 (BCF = 1050)
           log Kow used: 4.83 (estimated)
     Volatilization from Water:
        Henry LC:  3.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.301E+010  hours   (1.376E+009 days)
        Half-Life from Model Lake : 3.602E+011  hours   (1.501E+010 days)
     Removal In Wastewater Treatment:
        Total removal:              71.60  percent
        Total biodegradation:        0.64  percent
        Total sludge adsorption:    70.96  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       3.48e-005       1.89         1000       
       Water     6.77            1.44e+003    1000       
       Soil      79              2.88e+003    1000       
       Sediment  14.2            1.3e+004     0          
         Persistence Time: 3.32e+003 hr

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