ChemSpider 2D Image | Diethyl 2,6-dimethyl-4-phenyl-3,5-pyridinedicarboxylate | C19H21NO4

Diethyl 2,6-dimethyl-4-phenyl-3,5-pyridinedicarboxylate

  • Molecular FormulaC19H21NO4
  • Average mass327.374 Da
  • Monoisotopic mass327.147064 Da
  • ChemSpider ID547037

More details:

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

1539-44-2 [RN]
2,6-Diméthyl-4-phényl-3,5-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
2,6-Dimethyl-4-phenyl-3,5-pyridinedicarboxylic acid diethyl ester
3,5-Pyridinedicarboxylic acid, 2,6-dimethyl-4-phenyl-, diethyl ester [ACD/Index Name]
Diethyl 2,6-dimethyl-4-phenyl-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diethyl-2,6-dimethyl-4-phenyl-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
2,6-Dimethyl-4-phenyl-pyridine-3,5-dicarboxylic acid diethyl ester
3,5-diethyl 2,6-dimethyl-4-phenylpyridine-3,5-dicarboxylate
3,5-Pyridinedicarboxylicacid, 2,6-dimethyl-4-phenyl-, 3,5-diethyl ester
diethyl 2,6-dimethyl-4-phenylpyridine-3,5-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1719/0073286 [DBID]
A3978/0169448 [DBID]
BIM-0021095.P001 [DBID]
CBMicro_021036 [DBID]
EU-0084963 [DBID]
MLS000576557 [DBID]
SMR000185942 [DBID]
ZINC00049422 [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: 420.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 208.0±28.7 °C
Index of Refraction: 1.545
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1056.62
ACD/KOC (pH 5.5): 5078.95
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1059.57
ACD/KOC (pH 7.4): 5093.12
Polar Surface Area: 65 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 289.3±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-007  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  1.746
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.984 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-011  atm-m3/mole
   Group Method:   1.90E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.367E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -8.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0229
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6158
   Biowin6 (MITI Non-Linear Model):   0.4061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7112
 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):  0.000391 Pa (2.93E-006 mm Hg)
  Log Koa (Koawin est  ): 13.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00768 
       Octanol/air (Koa) model:  2.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.217 
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4405 E-12 cm3/molecule-sec
      Half-Life =     1.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.250 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.299 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.33E+004
      Log Koc:  4.124 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.623 (BCF = 419.8)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.576E+007  hours   (2.323E+006 days)
    Half-Life from Model Lake : 6.082E+008  hours   (2.534E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.000177        34.5         1000       
   Water     10.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  5.17            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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