ChemSpider 2D Image | Ethyl 1,4-dihydro-2-hydroxy-6-methyl-4-phenyl-5-pyrimidinecarboxylate | C14H16N2O3

Ethyl 1,4-dihydro-2-hydroxy-6-methyl-4-phenyl-5-pyrimidinecarboxylate

  • Molecular FormulaC14H16N2O3
  • Average mass260.288 Da
  • Monoisotopic mass260.116089 Da
  • ChemSpider ID191006

More details:






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

5395-36-8 [RN]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-phenyl-, ethyl ester [ACD/Index Name]
5-pyrimidinecarboxylic acid, 1,6-dihydro-2-hydroxy-4-methyl-6-phenyl-, ethyl ester
6-Méthyl-2-oxo-4-phényl-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 1,4-dihydro-2-hydroxy-6-methyl-4-phenyl-5-pyrimidinecarboxylate
ethyl 2-hydroxy-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
Ethyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
ethyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Ethyl-6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
MFCD00124778 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00023116 [DBID]
123237-03-6, 5395-36-8 [DBID]
A0591/0027292 [DBID]
AIDS122833 [DBID]
AIDS-122833 [DBID]
BAS 03148543 [DBID]
CBDivE_012232 [DBID]
Maybridge1_005851 [DBID]
NSC14857 [DBID]
NSC24338 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 386.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 187.5±27.9 °C
Index of Refraction: 1.538
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.04
ACD/KOC (pH 5.5): 264.92
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.04
ACD/KOC (pH 7.4): 264.86
Polar Surface Area: 67 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 222.6±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-007  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  590.2
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1791.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.240E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -10.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9259
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7862  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3631
   Biowin6 (MITI Non-Linear Model):   0.2295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6489
 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):  0.000525 Pa (3.94E-006 mm Hg)
  Log Koa (Koawin est  ): 12.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00571 
       Octanol/air (Koa) model:  0.959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.171 
       Mackay model           :  0.314 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4776 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.251 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): 0.242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  491.7
      Log Koc:  2.692 

 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 = 0.693 (BCF = 4.937)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.338E+009  hours   (9.742E+007 days)
    Half-Life from Model Lake : 2.551E+010  hours   (1.063E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       1.01e-005       1.54         1000       
   Water     25.1            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.0736          3.24e+003    0          
     Persistence Time: 688 hr




                    

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