ChemSpider 2D Image | Ethyl 4-isopropyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C11H18N2O3

Ethyl 4-isopropyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC11H18N2O3
  • Average mass226.272 Da
  • Monoisotopic mass226.131744 Da
  • ChemSpider ID2892854

More details:






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

198826-86-7 [RN]
4-Isopropyl-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-4-(1-methylethyl)-2-oxo-, ethyl ester [ACD/Index Name]
5-pyrimidinecarboxylic acid, 1,6-dihydro-2-hydroxy-4-methyl-6-(1-methylethyl)-, ethyl ester
Ethyl 4-isopropyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
ethyl 6-methyl-2-oxo-4-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Ethyl-4-isopropyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
MFCD00486526 [MDL number]
[198826-86-7]
4-ISOPROPYL-6-ME-2-OXO-1,2,3,4-4H-PYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER
More...

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

EU-0084440 [DBID]
SDCCGMLS-0091588.P001 [DBID]
UPCMLD00WJAB97 [DBID]
UPCMLD00WJAB97:002 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 307.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 139.8±27.9 °C
Index of Refraction: 1.473
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.86
ACD/KOC (pH 5.5): 123.46
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.86
ACD/KOC (pH 7.4): 123.46
Polar Surface Area: 67 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 210.5±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-006  (Modified Grain method)
    Subcooled liquid VP: 9.01E-005 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):  1663
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.393E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -9.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8140
   Biowin2 (Non-Linear Model)     :   0.9797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8393  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7502  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3955
   Biowin6 (MITI Non-Linear Model):   0.2171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5892
 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):  0.012 Pa (9.01E-005 mm Hg)
  Log Koa (Koawin est  ): 10.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00025 
       Octanol/air (Koa) model:  0.0162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00894 
       Mackay model           :  0.0196 
       Octanol/air (Koa) model:  0.565 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4019 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.258 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): 0.0143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.28
      Log Koc:  1.808 

 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 = 0.456 (BCF = 2.86)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.528E+007  hours   (3.136E+006 days)
    Half-Life from Model Lake : 8.212E+008  hours   (3.422E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.000247        1.54         1000       
   Water     29.1            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 652 hr




                    

Click to predict properties on the Chemicalize site






Advertisement