ChemSpider 2D Image | Ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C16H21N3O3

Ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC16H21N3O3
  • Average mass303.356 Da
  • Monoisotopic mass303.158295 Da
  • ChemSpider ID294982

More details:

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

4-[4-(Diméthylamino)phényl]-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-[4-(dimethylamino)phenyl]-1,2,3,4-tetrahydro-6-methyl-2-oxo-, ethyl ester [ACD/Index Name]
5-pyrimidinecarboxylic acid, 6-[4-(dimethylamino)phenyl]-1,6-dihydro-2-hydroxy-4-methyl-, ethyl ester
Ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Ethyl-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
MFCD00128458 [MDL number]
17994-62-6 [RN]
4-(4-Dimethylamino-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
4-(4-Dimethylamino-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylicacidethylester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1037/0048596 [DBID]
BAS 00393611 [DBID]
CBMicro_027646 [DBID]
EU-0067831 [DBID]
MLS000100531 [DBID]
NSC332468 [DBID]
SMR000015410 [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: 443.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 222.1±28.7 °C
    Index of Refraction: 1.557
    Molar Refractivity: 83.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 22.22
    ACD/KOC (pH 5.5): 298.22
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.47
    ACD/KOC (pH 7.4): 382.16
    Polar Surface Area: 71 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 260.6±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-008  (Modified Grain method)
    Subcooled liquid VP: 5.57E-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):  235.7
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5597.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.846E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -12.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5720
   Biowin2 (Non-Linear Model)     :   0.6359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4142  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1427
   Biowin6 (MITI Non-Linear Model):   0.0331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7079
 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):  7.43E-005 Pa (5.57E-007 mm Hg)
  Log Koa (Koawin est  ): 14.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0404 
       Octanol/air (Koa) model:  91.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.593 
       Mackay model           :  0.764 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.3813 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 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): 0.679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  229
      Log Koc:  2.360 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.830 (BCF = 6.764)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.588E+011  hours   (6.618E+009 days)
    Half-Life from Model Lake : 1.733E+012  hours   (7.22E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       1.86e-007       0.704        1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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