ChemSpider 2D Image | Ethyl 1-{[(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)amino](oxo)acetyl}-4-piperidinecarboxylate | C14H18N4O6

Ethyl 1-{[(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)amino](oxo)acetyl}-4-piperidinecarboxylate

  • Molecular FormulaC14H18N4O6
  • Average mass338.316 Da
  • Monoisotopic mass338.122620 Da
  • ChemSpider ID21371207

More details:

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

1-{2-[(2,4-Dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)amino]-2-oxoacétyl}-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[1,2-dioxo-2-[(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)amino]ethyl]-, ethyl ester [ACD/Index Name]
4-piperidinecarboxylic acid, 1-[2-[(2,4-dihydroxy-5-pyrimidinyl)amino]-1,2-dioxoethyl]-, ethyl ester
Ethyl 1-{[(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)amino](oxo)acetyl}-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-{[(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)amino](oxo)acetyl}-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1010902-17-6 [RN]
ethyl 1-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoacetyl]piperidine-4-carboxylate
ethyl 1-{[(2,4-dihydroxypyrimidin-5-yl)amino](oxo)acetyl}piperidine-4-carboxylate

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.628
    Molar Refractivity: 80.6±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: -2.18
    ACD/LogD (pH 5.5): -4.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.74
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 142 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 82.6±3.0 dyne/cm
    Molar Volume: 227.2±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-014  (Modified Grain method)
    Subcooled liquid VP: 6.7E-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):  198.9
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9316e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.513E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -22.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4126
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5961  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0788  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5805
   Biowin6 (MITI Non-Linear Model):   0.3406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5560
 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):  8.93E-010 Pa (6.7E-012 mm Hg)
  Log Koa (Koawin est  ): 22.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E+003 
       Octanol/air (Koa) model:  1.48E+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 =  32.4827 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.33E+021  hours   (5.54E+019 days)
    Half-Life from Model Lake :  1.45E+022  hours   (6.043E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.4e-012        7.9          1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

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