ChemSpider 2D Image | 2-Methoxyethyl 4-(3-chlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate | C16H18ClNO4

2-Methoxyethyl 4-(3-chlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate

  • Molecular FormulaC16H18ClNO4
  • Average mass323.771 Da
  • Monoisotopic mass323.092438 Da
  • ChemSpider ID2158367

More details:






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

2-Methoxyethyl 4-(3-chlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate [ACD/IUPAC Name]
2-Methoxyethyl-4-(3-chlorphenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 4-(3-chlorophenyl)-1,4,5,6-tetrahydro-2-methyl-6-oxo-, 2-methoxyethyl ester [ACD/Index Name]
4-(3-Chlorophényl)-2-méthyl-6-oxo-1,4,5,6-tétrahydro-3-pyridinecarboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-methoxyethyl 4-(3-chlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
2-methoxyethyl 4-(3-chlorophenyl)-2-methyl-6-oxo-1,4,5-trihydropyridine-3-carboxylate
2-METHOXYETHYL 4-(3-CHLOROPHENYL)-6-METHYL-2-OXO-3,4-DIHYDRO-1H-PYRIDINE-5-CARBOXYLATE
4-(3-Chloro-phenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-pyridine-3-carboxylic acid 2-methoxy-ethyl ester

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

BAS 02170116 [DBID]
BIM-0043786.P001 [DBID]
CBMicro_043758 [DBID]
ChemDiv1_021774 [DBID]
EU-0005244 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 501.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 257.0±30.1 °C
Index of Refraction: 1.541
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.22
ACD/KOC (pH 5.5): 707.50
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.22
ACD/KOC (pH 7.4): 707.50
Polar Surface Area: 65 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 261.4±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-009  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  141.1
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1934.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.850E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -11.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5026
   Biowin2 (Non-Linear Model)     :   0.5779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2795  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3694
   Biowin6 (MITI Non-Linear Model):   0.1258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9097
 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):  2.29E-005 Pa (1.72E-007 mm Hg)
  Log Koa (Koawin est  ): 13.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  11.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.825 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0933 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.562 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): 0.869 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  513.6
      Log Koc:  2.711 

 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 = 0.922 (BCF = 8.365)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.623E+010  hours   (6.764E+008 days)
    Half-Life from Model Lake : 1.771E+011  hours   (7.379E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       4.66e-006       2.16         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

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