ChemSpider 2D Image | 2-Isopropoxyethyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C19H26N2O5

2-Isopropoxyethyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC19H26N2O5
  • Average mass362.420 Da
  • Monoisotopic mass362.184174 Da
  • ChemSpider ID2130367

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

2-Isopropoxyethyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-Isopropoxyethyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-Isopropoxyethyl-4-(4-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-(4-Éthoxyphényl)-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-isopropoxyéthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-(4-ethoxyphenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-, 2-(1-methylethoxy)ethyl ester [ACD/Index Name]
2-(methylethoxy)ethyl 6-(4-ethoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidi ne-5-carboxylate
2-(methylethoxy)ethyl 6-(4-ethoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
2-(propan-2-yloxy)ethyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-propan-2-yloxyethyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
329072-74-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1917/0080591 [DBID]
AG-205/11768420 [DBID]
BAS 01051978 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 484.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 246.7±28.7 °C
    Index of Refraction: 1.516
    Molar Refractivity: 96.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.47
    ACD/KOC (pH 5.5): 456.67
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.46
    ACD/KOC (pH 7.4): 456.57
    Polar Surface Area: 86 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 319.4±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-010  (Modified Grain method)
    Subcooled liquid VP: 5.37E-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):  36.35
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  263.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.265E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -13.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5337
   Biowin2 (Non-Linear Model)     :   0.6815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2967
   Biowin6 (MITI Non-Linear Model):   0.0940
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1739
 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):  7.16E-006 Pa (5.37E-008 mm Hg)
  Log Koa (Koawin est  ): 16.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.419 
       Octanol/air (Koa) model:  3.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.2552 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.488 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): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  340.7
      Log Koc:  2.532 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.244 (BCF = 17.55)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.704E+012  hours   (7.101E+010 days)
    Half-Life from Model Lake : 1.859E+013  hours   (7.747E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       1.27e-007       1.2          1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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