ChemSpider 2D Image | Ethyl 4-hydroxy-2-phenylpyrimidine-5-carboxylate | C13H12N2O3

Ethyl 4-hydroxy-2-phenylpyrimidine-5-carboxylate

  • Molecular FormulaC13H12N2O3
  • Average mass244.246 Da
  • Monoisotopic mass244.084793 Da
  • ChemSpider ID571671

More details:

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

55613-22-4 [RN]
5-Pyrimidinecarboxylic acid, 1,6-dihydro-6-oxo-2-phenyl-, ethyl ester [ACD/Index Name]
6-Oxo-2-phényl-1,6-dihydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-hydroxy-2-phenylpyrimidine-5-carboxylate
Ethyl 6-oxo-2-phenyl-1,6-dihydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
ethyl 6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carboxylate
Ethyl-6-oxo-2-phenyl-1,6-dihydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
3586-12-7 [RN]
5-(Ethoxycarbonyl)-2-phenylpyrimidin-4(3H)-one
6-Oxo-2-phenyl-1,6-dihydro-pyrimidine-5-carboxylic acid ethyl ester
More...

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

CCRIS 4693 [DBID]
MLS000038919 [DBID]
SMR000059323 [DBID]
ZINC00493102 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.598
    Molar Refractivity: 66.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.06
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 3.78
    ACD/KOC (pH 5.5): 89.49
    ACD/LogD (pH 7.4): 0.62
    ACD/BCF (pH 7.4): 1.36
    ACD/KOC (pH 7.4): 32.15
    Polar Surface Area: 68 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 194.5±7.0 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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-010  (Modified Grain method)
    Subcooled liquid VP: 3.73E-008 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):  739.3
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.752E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -11.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1437
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7674  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9346  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5530
   Biowin6 (MITI Non-Linear Model):   0.4712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0540
 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):  4.97E-006 Pa (3.73E-008 mm Hg)
  Log Koa (Koawin est  ): 13.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.603 
       Octanol/air (Koa) model:  3.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8446 E-12 cm3/molecule-sec
      Half-Life =     0.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.193 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1036
      Log Koc:  3.015 

 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 = 0.686 (BCF = 4.849)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  9.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.622E+009  hours   (4.009E+008 days)
    Half-Life from Model Lake :  1.05E+011  hours   (4.373E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       6.41e-005       13.2         1000       
   Water     25.2            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 687 hr

    Click to predict properties on the Chemicalize site


    Advertisement