ChemSpider 2D Image | 2-Methoxyethyl 4-[2-(benzyloxy)phenyl]-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate | C23H25NO5

2-Methoxyethyl 4-[2-(benzyloxy)phenyl]-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate

  • Molecular FormulaC23H25NO5
  • Average mass395.448 Da
  • Monoisotopic mass395.173279 Da
  • ChemSpider ID2158442

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

2-Methoxyethyl 4-[2-(benzyloxy)phenyl]-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate [ACD/IUPAC Name]
2-Methoxyethyl-4-[2-(benzyloxy)phenyl]-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 1,4,5,6-tetrahydro-2-methyl-6-oxo-4-[2-(phenylmethoxy)phenyl]-, 2-methoxyethyl ester [ACD/Index Name]
4-[2-(Benzyloxy)phényl]-2-méthyl-6-oxo-1,4,5,6-tétrahydro-3-pyridinecarboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-methoxyethyl 2-methyl-6-oxo-4-[2-(phenylmethoxy)phenyl]-1,4,5-trihydropyridi ne-3-carboxylate
2-methoxyethyl 2-methyl-6-oxo-4-[2-(phenylmethoxy)phenyl]-1,4,5-trihydropyridine-3-carboxylate
2-methoxyethyl 4-(2-(benzyloxy)phenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
2-methoxyethyl 4-[2-(benzyloxy)phenyl]-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
2-methoxyethyl 6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate
312696-82-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0002187.P001 [DBID]
CBMicro_002144 [DBID]
EU-0005227 [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: 585.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.7±30.1 °C
    Index of Refraction: 1.562
    Molar Refractivity: 108.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 631.14
    ACD/KOC (pH 5.5): 3515.04
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 631.14
    ACD/KOC (pH 7.4): 3515.04
    Polar Surface Area: 74 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 334.1±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-012  (Modified Grain method)
    Subcooled liquid VP: 9.36E-010 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):  5.464
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.295E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -13.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9109
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2916  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7153  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3306
   Biowin6 (MITI Non-Linear Model):   0.1203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5957
 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):  1.25E-007 Pa (9.36E-010 mm Hg)
  Log Koa (Koawin est  ): 17.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24 
       Octanol/air (Koa) model:  2.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.2590 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.542 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9269
      Log Koc:  3.967 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.804 (BCF = 63.61)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.785E+012  hours   (1.161E+011 days)
    Half-Life from Model Lake : 3.039E+013  hours   (1.266E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       4.75e-006       1.69         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.487           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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