ChemSpider 2D Image | Ethyl 4-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C23H25N3O6

Ethyl 4-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC23H25N3O6
  • Average mass439.461 Da
  • Monoisotopic mass439.174347 Da
  • ChemSpider ID2406478

More details:

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

4-[4-(2-Anilino-2-oxoéthoxy)-3-méthoxyphényl]-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-4-[3-methoxy-4-[2-oxo-2-(phenylamino)ethoxy]phenyl]-6-methyl-2-oxo-, ethyl ester [ACD/Index Name]
Ethyl 4-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl 4-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Ethyl-4-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
cid_3154442
ethyl 4-{3-methoxy-4-[(phenylcarbamoyl)methoxy]phenyl}-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
ethyl 4-{3-methoxy-4-[2-oxo-2-(phenylamino)ethoxy]phenyl}-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
ethyl 6-{3-methoxy-4-[(N-phenylcarbamoyl)methoxy]phenyl}-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate

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

A3353/0142307 [DBID]
BAS 06705492 [DBID]
MLS000116045 [DBID]
SMR000093032 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 646.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 344.6±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 116.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.95
ACD/KOC (pH 5.5): 396.69
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.94
ACD/KOC (pH 7.4): 396.53
Polar Surface Area: 115 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 348.1±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-015  (Modified Grain method)
    Subcooled liquid VP: 3.05E-012 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):  22.53
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -19.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3146
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2198  (months      )
   Biowin4 (Primary Survey Model) :   3.8072  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4216
   Biowin6 (MITI Non-Linear Model):   0.1147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0972
 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):  4.07E-010 Pa (3.05E-012 mm Hg)
  Log Koa (Koawin est  ): 21.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E+003 
       Octanol/air (Koa) model:  1.16E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.5015 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.330 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1455
      Log Koc:  3.163 

 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 = 1.001 (BCF = 10.03)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.465E+018  hours   (6.103E+016 days)
    Half-Life from Model Lake : 1.598E+019  hours   (6.658E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       3.25e-009       1.15         1000       
   Water     19              1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  0.0995          1.3e+004     0          
     Persistence Time: 2.1e+003 hr

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