ChemSpider 2D Image | Diethyl 1',2',6'-trimethyl-1',4'-dihydro-2,4'-bipyridine-3',5'-dicarboxylate | C19H24N2O4

Diethyl 1',2',6'-trimethyl-1',4'-dihydro-2,4'-bipyridine-3',5'-dicarboxylate

  • Molecular FormulaC19H24N2O4
  • Average mass344.405 Da
  • Monoisotopic mass344.173615 Da
  • ChemSpider ID587050

More details:

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

[2,4'-Bipyridine]-3',5'-dicarboxylic acid, 1',4'-dihydro-1',2',6'-trimethyl-, diethyl ester [ACD/Index Name]
1',2',6'-Triméthyl-1',4'-dihydro-2,4'-bipyridine-3',5'-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 1',2',6'-trimethyl-1',4'-dihydro-2,4'-bipyridine-3',5'-dicarboxylate [ACD/IUPAC Name]
Diethyl-1',2',6'-trimethyl-1',4'-dihydro-2,4'-bipyridin-3',5'-dicarboxylat [German] [ACD/IUPAC Name]
1',2',6'-Trimethyl-1',4'-dihydro-[2,4']bipyridinyl-3',5'-dicarboxylic acid diethyl ester
DIETHYL 1,2,6-TRIMETHYL-4-PYRIDIN-2-YL-4H-PYRIDINE-3,5-DICARBOXYLATE
ethyl 5-(ethoxycarbonyl)-1,2,6-trimethyl-4-(2-pyridyl)-1,4-dihydropyridine-3-carboxylate
MFCD02188060

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

A2552/0108669 [DBID]
EU-0065256 [DBID]
MLS000110399 [DBID]
SMR000106329 [DBID]
ZINC00036494 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 461.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.1±28.7 °C
Index of Refraction: 1.533
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 122.01
ACD/KOC (pH 5.5): 1068.92
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.11
ACD/KOC (pH 7.4): 1122.35
Polar Surface Area: 69 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 301.7±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-007  (Modified Grain method)
    Subcooled liquid VP: 5.38E-006 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):  145.9
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18920 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.660E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -11.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6268
   Biowin2 (Non-Linear Model)     :   0.9523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1747  (months      )
   Biowin4 (Primary Survey Model) :   3.4335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3807
   Biowin6 (MITI Non-Linear Model):   0.1067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0630
 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):  0.000717 Pa (5.38E-006 mm Hg)
  Log Koa (Koawin est  ): 14.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00418 
       Octanol/air (Koa) model:  189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.131 
       Mackay model           :  0.251 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.8780 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.071 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 Hrs
   Fraction sorbed to airborne particulates (phi): 0.191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4694
      Log Koc:  3.672 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.970 (BCF = 93.4)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  9.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.158E+010  hours   (4.827E+008 days)
    Half-Life from Model Lake : 1.264E+011  hours   (5.265E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       5.35e-007       0.812        1000       
   Water     9.26            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.739           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

Click to predict properties on the Chemicalize site


Advertisement