ChemSpider 2D Image | 3,5-Diethyl 4-{2-[(2-methoxy-5-methylphenyl)amino]-2-oxoethyl} 2,6-dimethyl-1,4-dihydro-3,4,5-pyridinetricarboxylate | C24H30N2O8

3,5-Diethyl 4-{2-[(2-methoxy-5-methylphenyl)amino]-2-oxoethyl} 2,6-dimethyl-1,4-dihydro-3,4,5-pyridinetricarboxylate

  • Molecular FormulaC24H30N2O8
  • Average mass474.504 Da
  • Monoisotopic mass474.200226 Da
  • ChemSpider ID3173043

More details:

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

2,6-Diméthyl-1,4-dihydro-3,4,5-pyridinetricarboxylate de 3,5-diéthyle et de 4-{2-[(2-méthoxy-5-méthylphényl)amino]-2-oxoéthyle} [French] [ACD/IUPAC Name]
3,4,5-Pyridinetricarboxylic acid, 1,4-dihydro-2,6-dimethyl-, 3,5-diethyl 4-[2-[(2-methoxy-5-methylphenyl)amino]-2-oxoethyl] ester [ACD/Index Name]
3,5-Diethyl 4-{2-[(2-methoxy-5-methylphenyl)amino]-2-oxoethyl} 2,6-dimethyl-1,4-dihydro-3,4,5-pyridinetricarboxylate [ACD/IUPAC Name]
3,5-Diethyl-4-{2-[(2-methoxy-5-methylphenyl)amino]-2-oxoethyl}-2,6-dimethyl-1,4-dihydro-3,4,5-pyridintricarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 620.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.2±31.5 °C
Index of Refraction: 1.550
Molar Refractivity: 122.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 411.35
ACD/KOC (pH 5.5): 2586.77
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 411.68
ACD/KOC (pH 7.4): 2588.80
Polar Surface Area: 129 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 384.6±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-013  (Modified Grain method)
    Subcooled liquid VP: 7.4E-011 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):  10.71
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  733.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -17.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5947
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4084  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1073  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9157
   Biowin6 (MITI Non-Linear Model):   0.5033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2006
 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):  9.87E-009 Pa (7.4E-011 mm Hg)
  Log Koa (Koawin est  ): 20.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  304 
       Octanol/air (Koa) model:  3.44E+007 
   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 = 143.5220 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.894 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 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    :  1.276E+004
      Log Koc:  4.106 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.114E-001  L/mol-sec
  Kb Half-Life at pH 8:      72.038  days   
  Kb Half-Life at pH 7:       1.972  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.092 (BCF = 12.37)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.419E+016  hours   (1.425E+015 days)
    Half-Life from Model Lake :  3.73E+017  hours   (1.554E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       6.85e-009       0.912        1000       
   Water     17.9            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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