ChemSpider 2D Image | Ethyl 2-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate | C16H23N3O7

Ethyl 2-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate

  • Molecular FormulaC16H23N3O7
  • Average mass369.370 Da
  • Monoisotopic mass369.153595 Da
  • ChemSpider ID2029994

More details:

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

2-(1,3-Diméthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-4-[(2-éthoxy-2-oxoéthyl)amino]-4-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidineacetic acid, α-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-, ethyl ester [ACD/Index Name]
Ethyl 2-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate [ACD/IUPAC Name]
Ethyl-2-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoat [German] [ACD/IUPAC Name]
154695-06-4 [RN]
5-Pyrimidineacetic acid, α-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-, ethyl ester (en)
AC1MCOJT
AKOS004904086
ethyl 2-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-4-((2-ethoxy-2-oxoethyl)amino)-4-oxobutanoate
ethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate
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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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.514
    Molar Refractivity: 88.3±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.44
    ACD/KOC (pH 5.5): 45.18
    ACD/LogD (pH 7.4): 0.51
    ACD/BCF (pH 7.4): 1.44
    ACD/KOC (pH 7.4): 45.18
    Polar Surface Area: 122 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 293.4±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) =  -0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-012  (Modified Grain method)
    Subcooled liquid VP: 6E-010 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):  555.3
       log Kow used: -0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3359.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.293E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.45  (KowWin est)
  Log Kaw used:  -17.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1302
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9782  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5822
   Biowin6 (MITI Non-Linear Model):   0.3463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1582
 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):  8E-008 Pa (6E-010 mm Hg)
  Log Koa (Koawin est  ): 17.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.5 
       Octanol/air (Koa) model:  3.69E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5817 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.712 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.55
      Log Koc:  1.390 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.531E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.692  days   
  Kb Half-Life at pH 7:     316.920  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.947E+016  hours   (8.112E+014 days)
    Half-Life from Model Lake : 2.124E+017  hours   (8.849E+015 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       1.94e-009       5.68         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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