ChemSpider 2D Image | 3,3-Dimethyl-2-butanyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C20H28N2O4

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

  • Molecular FormulaC20H28N2O4
  • Average mass360.447 Da
  • Monoisotopic mass360.204895 Da
  • ChemSpider ID2131292

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

3,3-Dimethyl-2-butanyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
3,3-Dimethyl-2-butanyl-4-(2-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-(2-Éthoxyphényl)-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 3,3-diméthyl-2-butanyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-(2-ethoxyphenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-, 1,2,2-trimethylpropyl ester [ACD/Index Name]
1,2,2-trimethylpropyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
1,2,2-trimethylpropyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
1,2,2-trimethylpropyl 6-(2-ethoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidi ne-5-carboxylate
1,2,2-trimethylpropyl 6-(2-ethoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
3,3-dimethylbutan-2-yl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
329066-58-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1903/0079921 [DBID]
AG-205/11866142 [DBID]
BAS 00915995 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 458.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 231.3±28.7 °C
    Index of Refraction: 1.515
    Molar Refractivity: 99.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 369.63
    ACD/KOC (pH 5.5): 2396.68
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 369.52
    ACD/KOC (pH 7.4): 2396.00
    Polar Surface Area: 77 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 37.1±3.0 dyne/cm
    Molar Volume: 329.6±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) =  4.16
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  476.40  (Adapted Stein & Brown method)
        Melting Pt (deg C):  201.58  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.47E-009  (Modified Grain method)
        Subcooled liquid VP: 1.08E-007 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):  1.496
           log Kow used: 4.16 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9.9431 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.84E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.660E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.16  (KowWin est)
      Log Kaw used:  -11.395  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.555
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6981
       Biowin2 (Non-Linear Model)     :   0.9238
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2726  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4803  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2707
       Biowin6 (MITI Non-Linear Model):   0.0742
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1142
     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):  1.44E-005 Pa (1.08E-007 mm Hg)
      Log Koa (Koawin est  ): 15.555
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.208 
           Octanol/air (Koa) model:  881 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.883 
           Mackay model           :  0.943 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  69.7278 E-12 cm3/molecule-sec
          Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.841 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): 0.913 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4488
          Log Koc:  3.652 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.537E-005  L/mol-sec
      Kb Half-Life at pH 8:     484.052  years  
      Kb Half-Life at pH 7:    4840.518  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.504 (BCF = 319.4)
           log Kow used: 4.16 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.13E+010  hours   (4.707E+008 days)
        Half-Life from Model Lake : 1.232E+011  hours   (5.135E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              37.86  percent
        Total biodegradation:        0.38  percent
        Total sludge adsorption:    37.48  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       8.41e-006       1.3          1000       
       Water     10.7            900          1000       
       Soil      85.6            1.8e+003     1000       
       Sediment  3.67            8.1e+003     0          
         Persistence Time: 1.91e+003 hr
    
    
    
    
                        

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