ChemSpider 2D Image | Isobutyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C18H24N2O5

Isobutyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC18H24N2O5
  • Average mass348.394 Da
  • Monoisotopic mass348.168518 Da
  • ChemSpider ID2131027

More details:






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

4-(2,3-Diméthoxyphényl)-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'isobutyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-(2,3-dimethoxyphenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-, 2-methylpropyl ester [ACD/Index Name]
Isobutyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Isobutyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Isobutyl-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
2-methylpropyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-methylpropyl 6-(2,3-dimethoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
312719-20-3 [RN]
4-(2,3-Dimethoxy-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid isobutyl ester
NGZCQSQYVHZGON-UHFFFAOYSA-N

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

A1848/0077758 [DBID]
AG-205/11768094 [DBID]
BAS 00915496 [DBID]
EU-0069830 [DBID]
UNM000000526801 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 450.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 226.1±28.7 °C
    Index of Refraction: 1.518
    Molar Refractivity: 92.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.31
    ACD/KOC (pH 5.5): 464.27
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.30
    ACD/KOC (pH 7.4): 464.06
    Polar Surface Area: 86 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 304.0±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) =  2.36
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  476.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  201.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.43E-009  (Modified Grain method)
        Subcooled liquid VP: 1.05E-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):  60.73
           log Kow used: 2.36 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  75.033 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.49E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.079E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.36  (KowWin est)
      Log Kaw used:  -12.992  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.352
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0197
       Biowin2 (Non-Linear Model)     :   0.9987
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4532  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7283  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4255
       Biowin6 (MITI Non-Linear Model):   0.1992
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5730
     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):  1.4E-005 Pa (1.05E-007 mm Hg)
      Log Koa (Koawin est  ): 15.352
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.214 
           Octanol/air (Koa) model:  552 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.886 
           Mackay model           :  0.945 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  83.5387 E-12 cm3/molecule-sec
          Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.536 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): 0.915 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  740.2
          Log Koc:  2.869 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.065E-003  L/mol-sec
      Kb Half-Life at pH 8:      20.615  years  
      Kb Half-Life at pH 7:     206.154  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.120 (BCF = 13.18)
           log Kow used: 2.36 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.389E+011  hours   (1.829E+010 days)
        Half-Life from Model Lake : 4.788E+012  hours   (1.995E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.76  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.66  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       2.61e-007       1.22         1000       
       Water     17.6            900          1000       
       Soil      82.3            1.8e+003     1000       
       Sediment  0.113           8.1e+003     0          
         Persistence Time: 1.59e+003 hr
    
    
    
    
                        

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