ChemSpider 2D Image | Ethyl 4-(2-methoxyphenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate | C16H19NO4

Ethyl 4-(2-methoxyphenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate

  • Molecular FormulaC16H19NO4
  • Average mass289.326 Da
  • Monoisotopic mass289.131409 Da
  • ChemSpider ID2139216

More details:






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

3-Pyridinecarboxylic acid, 1,4,5,6-tetrahydro-4-(2-methoxyphenyl)-2-methyl-6-oxo-, ethyl ester [ACD/Index Name]
4-(2-Méthoxyphényl)-2-méthyl-6-oxo-1,4,5,6-tétrahydro-3-pyridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(2-methoxyphenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate [ACD/IUPAC Name]
Ethyl-4-(2-methoxyphenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
4-(2-METHOXY-PHENYL)-2-METHYL-6-OXO-1,4,5,6-TETRAHYDRO-PYRIDINE-3-CARBOXYLIC ACID ETHYL ESTER
ethyl 4-(2-methoxyphenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
ethyl 4-(2-methoxyphenyl)-2-methyl-6-oxo-1,4,5-trihydropyridine-3-carboxylate

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

BAS 00751675 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 468.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 236.8±28.7 °C
Index of Refraction: 1.531
Molar Refractivity: 77.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.96
ACD/KOC (pH 5.5): 612.53
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.96
ACD/KOC (pH 7.4): 612.52
Polar Surface Area: 65 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 250.6±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-009  (Modified Grain method)
    Subcooled liquid VP: 5.02E-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):  151.1
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  732.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.419E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -10.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1807
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8733  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6105
   Biowin6 (MITI Non-Linear Model):   0.5732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1777
 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):  6.69E-005 Pa (5.02E-007 mm Hg)
  Log Koa (Koawin est  ): 13.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0448 
       Octanol/air (Koa) model:  2.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.618 
       Mackay model           :  0.782 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.5323 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.959 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): 0.7 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  614
      Log Koc:  2.788 

 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 = 1.078 (BCF = 11.97)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.253E+009  hours   (9.388E+007 days)
    Half-Life from Model Lake : 2.458E+010  hours   (1.024E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       1.24e-005       1.33         1000       
   Water     18.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.57e+003 hr




                    

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