ChemSpider 2D Image | 3,5-Diethyl 4-[2-(2-methylphenoxy)ethyl] 2,6-dimethyl-1,4-dihydro-3,4,5-pyridinetricarboxylate | C23H29NO7

3,5-Diethyl 4-[2-(2-methylphenoxy)ethyl] 2,6-dimethyl-1,4-dihydro-3,4,5-pyridinetricarboxylate

  • Molecular FormulaC23H29NO7
  • Average mass431.479 Da
  • Monoisotopic mass431.194397 Da
  • ChemSpider ID3626782

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-méthylphénoxy)éthyle] [French] [ACD/IUPAC Name]
3,4,5-Pyridinetricarboxylic acid, 1,4-dihydro-2,6-dimethyl-, 3,5-diethyl 4-[2-(2-methylphenoxy)ethyl] ester [ACD/Index Name]
3,5-Diethyl 4-[2-(2-methylphenoxy)ethyl] 2,6-dimethyl-1,4-dihydro-3,4,5-pyridinetricarboxylate [ACD/IUPAC Name]
3,5-Diethyl-4-[2-(2-methylphenoxy)ethyl]-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: 537.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.7±30.1 °C
Index of Refraction: 1.525
Molar Refractivity: 112.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1055.16
ACD/KOC (pH 5.5): 5076.78
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1056.03
ACD/KOC (pH 7.4): 5080.98
Polar Surface Area: 100 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 368.1±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-010  (Modified Grain method)
    Subcooled liquid VP: 4.34E-008 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):  11.84
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.309 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 :   6.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.088E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -12.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4051
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9640  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9743
   Biowin6 (MITI Non-Linear Model):   0.7109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7786
 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):  5.79E-006 Pa (4.34E-008 mm Hg)
  Log Koa (Koawin est  ): 16.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.518 
       Octanol/air (Koa) model:  5.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.7396 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.863 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): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.756E+004
      Log Koc:  4.989 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.912E-002  L/mol-sec
  Kb Half-Life at pH 8:      80.930  days   
  Kb Half-Life at pH 7:       2.216  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.207 (BCF = 161.1)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.994E+011  hours   (8.307E+009 days)
    Half-Life from Model Lake : 2.175E+012  hours   (9.062E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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-006       0.895        1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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