ChemSpider 2D Image | Ethyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C15H18N2O3

Ethyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC15H18N2O3
  • Average mass274.315 Da
  • Monoisotopic mass274.131744 Da
  • ChemSpider ID527993

More details:

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

1,6-Diméthyl-2-oxo-4-phényl-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
50628-42-7 [RN]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-1,6-dimethyl-2-oxo-4-phenyl-, ethyl ester [ACD/Index Name]
Ethyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
ethyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Ethyl-1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
[50628-42-7] [RN]
1,6-Dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
1,6-dimethyl-2-oxo-4-phenyl-5-ethoxycarbonyl-1,2,3,4-tetrahydropyrimidine
51-00-3 [RN]
More...

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

BAS 00547225 [DBID]
BIM-0011377.P001 [DBID]
CBMicro_011439 [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: 463.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.4±28.7 °C
Index of Refraction: 1.540
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 15.98
ACD/KOC (pH 5.5): 252.97
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 15.97
ACD/KOC (pH 7.4): 252.93
Polar Surface Area: 59 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 237.6±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-008  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  324.6
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  607.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.851E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -10.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9192
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7552  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3218
   Biowin6 (MITI Non-Linear Model):   0.1685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5693
 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):  0.000289 Pa (2.17E-006 mm Hg)
  Log Koa (Koawin est  ): 12.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.453 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0352 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.206 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): 0.363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  623.4
      Log Koc:  2.795 

 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 = 0.856 (BCF = 7.179)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.094E+009  hours   (4.56E+007 days)
    Half-Life from Model Lake : 1.194E+010  hours   (4.975E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       2.51e-005       1.53         1000       
   Water     22.6            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.0814          3.24e+003    0          
     Persistence Time: 712 hr

Click to predict properties on the Chemicalize site


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