ChemSpider 2D Image | 2-Methoxyethyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C18H24N2O5

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

  • Molecular FormulaC18H24N2O5
  • Average mass348.394 Da
  • Monoisotopic mass348.168518 Da
  • ChemSpider ID2131594

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

2-Methoxyethyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-Methoxyethyl-6-methyl-2-oxo-4-(4-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-(4-propoxyphenyl)-, 2-methoxyethyl ester [ACD/Index Name]
5-pyrimidinecarboxylic acid, 1,6-dihydro-2-hydroxy-4-methyl-6-(4-propoxyphenyl)-, 2-methoxyethyl ester
6-Méthyl-2-oxo-4-(4-propoxyphényl)-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-methoxyethyl 2-hydroxy-4-methyl-6-(4-propoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
2-methoxyethyl 4-methyl-2-oxo-6-(4-propoxyphenyl)-1,3,6-trihydropyrimidine-5-carboxylate
2-methoxyethyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-methoxyethyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
330848-24-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1917/0080601 [DBID]
BAS 01051953 [DBID]
EU-0079394 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 477.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 242.8±28.7 °C
    Index of Refraction: 1.520
    Molar Refractivity: 91.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 21.08
    ACD/KOC (pH 5.5): 308.46
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 21.07
    ACD/KOC (pH 7.4): 308.39
    Polar Surface Area: 86 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 302.5±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.72E-010  (Modified Grain method)
    Subcooled liquid VP: 7.02E-008 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):  100.5
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  519.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.978E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -13.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5404
   Biowin2 (Non-Linear Model)     :   0.7231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4381
   Biowin6 (MITI Non-Linear Model):   0.2057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4453
 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):  9.36E-006 Pa (7.02E-008 mm Hg)
  Log Koa (Koawin est  ): 15.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.321 
       Octanol/air (Koa) model:  1.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.1870 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.621 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  220.4
      Log Koc:  2.343 

 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 = 0.923 (BCF = 8.368)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.221E+012  hours   (9.255E+010 days)
    Half-Life from Model Lake : 2.423E+013  hours   (1.01E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       8.23e-008       1.24         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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