ChemSpider 2D Image | Ethyl 3-{2-[N'-(4-methoxyphenyl)carbamimidamido]-4-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl}propanoate | C18H23N5O4

Ethyl 3-{2-[N'-(4-methoxyphenyl)carbamimidamido]-4-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl}propanoate

  • Molecular FormulaC18H23N5O4
  • Average mass373.406 Da
  • Monoisotopic mass373.175018 Da
  • ChemSpider ID12214231

More details:






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

3-{2-[N'-(4-Méthoxyphényl)carbamimidamido]-4-méthyl-6-oxo-1,6-dihydro-5-pyrimidinyl}propanoate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinepropanoic acid, 1,6-dihydro-2-[[imino[(4-methoxyphenyl)amino]methyl]amino]-4-methyl-6-oxo-, ethyl ester [ACD/Index Name]
Ethyl 3-{2-[N'-(4-methoxyphenyl)carbamimidamido]-4-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl}propanoate [ACD/IUPAC Name]
Ethyl-3-{2-[N'-(4-methoxyphenyl)carbamimidamido]-4-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl}propanoat [German] [ACD/IUPAC Name]
3-{2-[N'-(4-Methoxy-phenyl)-guanidino]-4-methyl-6-oxo-1,6-dihydro-pyrimidin-5-yl}-propionic acid ethyl ester
924856-55-3 [RN]
ethyl 3-(4-hydroxy-2-(3-(4-methoxyphenyl)guanidino)-6-methylpyrimidin-5-yl)propanoate
ethyl 3-[2-({imino[(4-methoxyphenyl)amino]methyl}amino)-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl]propanoate
ethyl 3-[2-[[amino-(4-methoxyanilino)methylidene]amino]-6-methyl-4-oxo-1H-pyrimidin-5-yl]propanoate
ethyl 3-{2-[N'-(4-methoxyphenyl)carbamimidamido]-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl}propanoate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.605
    Molar Refractivity: 98.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.88
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 4.95
    ACD/KOC (pH 7.4): 84.04
    Polar Surface Area: 125 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 285.8±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) =  3.30
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  642.05  (Adapted Stein & Brown method)
        Melting Pt (deg C):  278.95  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.1E-015  (Modified Grain method)
        Subcooled liquid VP: 5.81E-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):  6.724
           log Kow used: 3.30 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11697 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.39E-022  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.649E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.30  (KowWin est)
      Log Kaw used:  -20.245  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  23.545
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8523
       Biowin2 (Non-Linear Model)     :   0.9920
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2669  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7121  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2915
       Biowin6 (MITI Non-Linear Model):   0.0475
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2022
     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):  7.75E-010 Pa (5.81E-012 mm Hg)
      Log Koa (Koawin est  ): 23.545
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.87E+003 
           Octanol/air (Koa) model:  8.61E+010 
       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 = 132.6317 E-12 cm3/molecule-sec
          Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.968 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 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    :  2867
          Log Koc:  3.457 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.020E-001  L/mol-sec
      Kb Half-Life at pH 8:      78.647  days   
      Kb Half-Life at pH 7:       2.153  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.845 (BCF = 69.91)
           log Kow used: 3.30 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.39E-022 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.139E+018  hours   (3.391E+017 days)
        Half-Life from Model Lake : 8.879E+019  hours   (3.7E+018 days)
    
     Removal In Wastewater Treatment:
        Total removal:               9.22  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     9.07  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       3.17e-010       1.27         1000       
       Water     12              900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  0.542           8.1e+003     0          
         Persistence Time: 1.82e+003 hr
    
    
    
    
                        

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