ChemSpider 2D Image | Ethyl 4-{[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridinyl](4-methylphenyl)methyl}-1-piperazinecarboxylate | C24H33N3O5

Ethyl 4-{[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridinyl](4-methylphenyl)methyl}-1-piperazinecarboxylate

  • Molecular FormulaC24H33N3O5
  • Average mass443.536 Da
  • Monoisotopic mass443.242035 Da
  • ChemSpider ID18414198

More details:

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

1-Piperazinecarboxylic acid, 4-[[1,2-dihydro-4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl](4-methylphenyl)methyl]-, ethyl ester [ACD/Index Name]
4-{[4-Hydroxy-1-(2-méthoxyéthyl)-6-méthyl-2-oxo-1,2-dihydro-3-pyridinyl](4-méthylphényl)méthyl}-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridinyl](4-methylphenyl)methyl}-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-{[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridinyl](4-methylphenyl)methyl}-1-piperazincarboxylat [German] [ACD/IUPAC Name]
897735-36-3 [RN]
ethyl 4-((4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)(p-tolyl)methyl)piperazine-1-carboxylate
ethyl 4-{[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-1,2-dihydropyridin-3-yl](4-methylphenyl)methyl}piperazine-1-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 587.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 308.8±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 121.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 5.88
ACD/KOC (pH 5.5): 80.75
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.72
Polar Surface Area: 83 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 362.6±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-016  (Modified Grain method)
    Subcooled liquid VP: 2.21E-013 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):  60.17
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1289.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.353E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -17.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4869
   Biowin2 (Non-Linear Model)     :   0.0280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9397  (months      )
   Biowin4 (Primary Survey Model) :   3.3700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1473
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3659
 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):  2.95E-011 Pa (2.21E-013 mm Hg)
  Log Koa (Koawin est  ): 19.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+005 
       Octanol/air (Koa) model:  7.4E+006 
   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 = 232.6206 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.670013 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.018 Min
   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    :  995.3
      Log Koc:  2.998 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.593 (BCF = 3.921)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.17E+016  hours   (1.321E+015 days)
    Half-Life from Model Lake : 3.458E+017  hours   (1.441E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       2.31e-006       0.0632       1000       
   Water     30.5            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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