ChemSpider 2D Image | 2-Methoxyethyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C17H22N2O5

2-Methoxyethyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC17H22N2O5
  • Average mass334.367 Da
  • Monoisotopic mass334.152863 Da
  • ChemSpider ID2131353

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

2-Methoxyethyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-Methoxyethyl-4-(2-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-(2-Éthoxyphényl)-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-(2-ethoxyphenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-, 2-methoxyethyl ester [ACD/Index Name]
2-methoxyethyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-methoxyethyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
2-methoxyethyl 6-(2-ethoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
330847-59-1 [RN]
AC1MEI3X
AGN-PC-0KM5AH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1872/0078774 [DBID]
BAS 01051873 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 455.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.6±28.7 °C
Index of Refraction: 1.523
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.34
ACD/KOC (pH 5.5): 210.29
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.34
ACD/KOC (pH 7.4): 210.23
Polar Surface Area: 86 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 286.0±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-009  (Modified Grain method)
    Subcooled liquid VP: 1.37E-007 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):  320.4
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1718.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.705E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -13.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5471
   Biowin2 (Non-Linear Model)     :   0.7611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5337  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4304
   Biowin6 (MITI Non-Linear Model):   0.2017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4193
 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):  1.83E-005 Pa (1.37E-007 mm Hg)
  Log Koa (Koawin est  ): 15.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  675 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.856 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.9163 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.713 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): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247.3
      Log Koc:  2.393 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.544 (BCF = 3.503)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.886E+012  hours   (1.202E+011 days)
    Half-Life from Model Lake : 3.148E+013  hours   (1.312E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       3.91e-008       1.78         1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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