ChemSpider 2D Image | Ethyl 3-[2-({amino[(4-ethoxyphenyl)amino]methylene}amino)-6-methyl-4-oxo-1,4-dihydro-5-pyrimidinyl]propanoate | C19H25N5O4

Ethyl 3-[2-({amino[(4-ethoxyphenyl)amino]methylene}amino)-6-methyl-4-oxo-1,4-dihydro-5-pyrimidinyl]propanoate

  • Molecular FormulaC19H25N5O4
  • Average mass387.433 Da
  • Monoisotopic mass387.190643 Da
  • ChemSpider ID2225538

More details:

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

3-[2-({Amino[(4-éthoxyphényl)amino]méthylène}amino)-6-méthyl-4-oxo-1,4-dihydro-5-pyrimidinyl]propanoate d'éthyle [French] [ACD/IUPAC Name]
5-pyrimidinepropanoic acid, 2-[[[(4-ethoxyphenyl)amino]iminomethyl]amino]-1,6-dihydro-4-methyl-6-oxo-, ethyl ester
5-Pyrimidinepropanoic acid, 2-[[amino[(4-ethoxyphenyl)amino]methylene]amino]-1,4-dihydro-6-methyl-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 3-[2-({amino[(4-ethoxyphenyl)amino]methylene}amino)-6-methyl-4-oxo-1,4-dihydro-5-pyrimidinyl]propanoate [ACD/IUPAC Name]
Ethyl-3-[2-({amino[(4-ethoxyphenyl)amino]methylen}amino)-6-methyl-4-oxo-1,4-dihydro-5-pyrimidinyl]propanoat [German] [ACD/IUPAC Name]
3-{2-[N'-(4-Ethoxy-phenyl)-guanidino]-4-methyl-6-oxo-1,6-dihydro-pyrimidin-5-yl}-propionic acid ethyl ester
669745-18-0 [RN]
ethyl 3-(2-{[[(4-ethoxyphenyl)amino](imino)methyl]amino}-4-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)propanoate
ethyl 3-(2-{[[(4-ethoxyphenyl)amino](imino)methyl]amino}-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)propanoate
ethyl 3-[2-({[(4-ethoxyphenyl)amino]iminomethyl}amino)-6-methyl-4-oxo-3-hydropyrimidin-5-yl]propanoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 551.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 287.1±32.9 °C
    Index of Refraction: 1.599
    Molar Refractivity: 103.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 16.84
    ACD/KOC (pH 5.5): 260.35
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 4.99
    ACD/KOC (pH 7.4): 77.11
    Polar Surface Area: 127 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 301.9±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-014  (Modified Grain method)
    Subcooled liquid VP: 2.15E-011 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):  107.5
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5369.8 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 :   1.84E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.139E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -20.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6354
   Biowin2 (Non-Linear Model)     :   0.8730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1725
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3917
 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):  2.87E-009 Pa (2.15E-011 mm Hg)
  Log Koa (Koawin est  ): 21.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+003 
       Octanol/air (Koa) model:  2.01E+009 
   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 = 153.4755 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 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    :  3.423E+004
      Log Koc:  4.534 

 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 = 0.682 (BCF = 4.803)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.263E+018  hours   (2.61E+017 days)
    Half-Life from Model Lake : 6.833E+019  hours   (2.847E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       1.47e-010       1.15         1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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