ChemSpider 2D Image | Methyl 6-(2-methoxy-2-oxoethyl)-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C15H16N2O5

Methyl 6-(2-methoxy-2-oxoethyl)-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC15H16N2O5
  • Average mass304.298 Da
  • Monoisotopic mass304.105927 Da
  • ChemSpider ID2224230

More details:

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

4-Pyrimidineacetic acid, 1,2,3,6-tetrahydro-5-(methoxycarbonyl)-2-oxo-6-phenyl-, methyl ester [ACD/Index Name]
6-(2-Méthoxy-2-oxoéthyl)-2-oxo-4-phényl-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-(2-methoxy-2-oxoethyl)-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Methyl-6-(2-methoxy-2-oxoethyl)-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
590378-40-8 [RN]
6-Methoxycarbonylmethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
methyl 2-[5-(methoxycarbonyl)-2-oxo-6-phenyl-1,3,6-trihydropyrimidin-4-yl]acetate
methyl 6-(2-methoxy-2-oxoethyl)-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
methyl 6-(2-methoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

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

A3336/0141699 [DBID]
BAS 07330388 [DBID]
TimTec1_007527 [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: 438.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 218.8±28.7 °C
    Index of Refraction: 1.536
    Molar Refractivity: 76.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.83
    ACD/KOC (pH 5.5): 151.79
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.82
    ACD/KOC (pH 7.4): 151.59
    Polar Surface Area: 94 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 243.7±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-006 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):  2139
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7885.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.180E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -13.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0791
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8291  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8715  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5759
   Biowin6 (MITI Non-Linear Model):   0.4911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8208
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 14.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  60.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.4047 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.342 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): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.4
      Log Koc:  2.234 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.103E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.141  days   
  Kb Half-Life at pH 7:       1.044  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.411E+012  hours   (5.878E+010 days)
    Half-Life from Model Lake : 1.539E+013  hours   (6.412E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.04e-008       1.55         1000       
   Water     35.6            360          1000       
   Soil      64.3            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 602 hr

    Click to predict properties on the Chemicalize site


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