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Search term: MF = 'C_{17}H_{22}N_{2}O_{6}'
ChemSpider 2D Image | Ethyl 6-methyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C17H22N2O6

Ethyl 6-methyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC17H22N2O6
  • Average mass350.366 Da
  • Monoisotopic mass350.147797 Da
  • ChemSpider ID2364746

More details:

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

5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-, ethyl ester [ACD/Index Name]
6-Méthyl-2-oxo-4-(2,3,4-triméthoxyphényl)-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-methyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-6-methyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
303141-33-5 [RN]
6-Methyl-2-oxo-4-(2,3,4-trimethoxy-phenyl)-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
AC1MJDE0
AGN-PC-0K0L2B
AKOS000590533
ethyl (4S)-6-methyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/10088061 [DBID]
BAS 00524843 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 455.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 229.2±28.7 °C
    Index of Refraction: 1.521
    Molar Refractivity: 89.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.78
    ACD/KOC (pH 5.5): 164.78
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.77
    ACD/KOC (pH 7.4): 164.68
    Polar Surface Area: 95 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 294.6±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-010  (Modified Grain method)
    Subcooled liquid VP: 6.84E-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):  459.1
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  251.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.485E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -14.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1507
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3907  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8026  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6574
   Biowin6 (MITI Non-Linear Model):   0.4636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0123
 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):  9.12E-006 Pa (6.84E-008 mm Hg)
  Log Koa (Koawin est  ): 15.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.329 
       Octanol/air (Koa) model:  1.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.3405 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1681
      Log Koc:  3.226 

 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 = 0.317 (BCF = 2.075)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.312E+013  hours   (5.469E+011 days)
    Half-Life from Model Lake : 1.432E+014  hours   (5.966E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.87e-008       0.838        1000       
   Water     36.2            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


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