ChemSpider 2D Image | 1,3-Dimethyl-5-[2-(4-pyridinyl)ethyl]-5-(3,4,5-trimethoxybenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione | C23H27N3O6

1,3-Dimethyl-5-[2-(4-pyridinyl)ethyl]-5-(3,4,5-trimethoxybenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC23H27N3O6
  • Average mass441.477 Da
  • Monoisotopic mass441.189972 Da
  • ChemSpider ID2400960

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

1,3-Dimethyl-5-[2-(4-pyridinyl)ethyl]-5-(3,4,5-trimethoxybenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
1,3-Diméthyl-5-[2-(4-pyridinyl)éthyl]-5-(3,4,5-triméthoxybenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
1,3-Dimethyl-5-[2-(4-pyridinyl)ethyl]-5-(3,4,5-trimethoxybenzyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5-[2-(4-pyridinyl)ethyl]-5-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
1,3-dimethyl-5-(2-pyridin-4-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
1,3-dimethyl-5-[2-(pyridin-4-yl)ethyl]-5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4,6(1H,3H,5H)-trione
346449-36-3 [RN]
AC1MK3TF
AGN-PC-0KPUUT
CHEMBL1411060
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03817785 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 569.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 298.0±32.9 °C
    Index of Refraction: 1.563
    Molar Refractivity: 116.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.59
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 3.97
    ACD/KOC (pH 5.5): 67.50
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.06
    ACD/KOC (pH 7.4): 205.32
    Polar Surface Area: 98 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 358.3±3.0 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) =  2.27
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  667.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  290.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.39E-015  (Modified Grain method)
        Subcooled liquid VP: 1.25E-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):  384.6
           log Kow used: 2.27 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.9322 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.31E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.099E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.27  (KowWin est)
      Log Kaw used:  -19.025  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.295
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7039
       Biowin2 (Non-Linear Model)     :   0.7820
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.4732  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.1329  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0079
       Biowin6 (MITI Non-Linear Model):   0.0049
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4889
     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):  1.67E-010 Pa (1.25E-012 mm Hg)
      Log Koa (Koawin est  ): 21.295
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.8E+004 
           Octanol/air (Koa) model:  4.84E+008 
       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 = 214.8758 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.597 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  4.683E+004
          Log Koc:  4.671 
    
     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 = 1.051 (BCF = 11.24)
           log Kow used: 2.27 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.31E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.326E+017  hours   (2.219E+016 days)
        Half-Life from Model Lake :  5.81E+018  hours   (2.421E+017 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.59  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.49  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       1.25e-008       1.19         1000       
       Water     16.6            4.32e+003    1000       
       Soil      83.3            8.64e+003    1000       
       Sediment  0.0992          3.89e+004    0          
         Persistence Time: 3.85e+003 hr
    
    
    
    
                        

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