ChemSpider 2D Image | Methyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C14H16N2O4

Methyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC14H16N2O4
  • Average mass276.288 Da
  • Monoisotopic mass276.110992 Da
  • ChemSpider ID261419

More details:

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

4-(4-Méthoxyphényl)-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-(4-methoxyphenyl)-6-methyl-2-oxo-, methyl ester [ACD/Index Name]
Methyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
methyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Methyl-4-(4-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
205999-87-7 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
methyl 2-hydroxy-6-(4-methoxyphenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate
methyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
methyl 6-(4-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate

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

A0384/0017660 [DBID]
BAS 00381101 [DBID]
NSC166056 [DBID]
UPCMLD00WMAL1-194 [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: 410.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 201.9±28.7 °C
    Index of Refraction: 1.535
    Molar Refractivity: 71.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 7.28
    ACD/KOC (pH 5.5): 144.18
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 7.28
    ACD/KOC (pH 7.4): 144.14
    Polar Surface Area: 77 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 230.1±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-008  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  1073
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3081.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.748E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -12.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9221
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7552  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4535
   Biowin6 (MITI Non-Linear Model):   0.2931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5986
 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):  0.000265 Pa (1.99E-006 mm Hg)
  Log Koa (Koawin est  ): 13.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  8.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.29 
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.1146 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.135 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): 0.382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  189.7
      Log Koc:  2.278 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.378 (BCF = 2.386)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.407E+010  hours   (2.253E+009 days)
    Half-Life from Model Lake : 5.898E+011  hours   (2.458E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       3.27e-007       1.37         1000       
   Water     34.8            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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