ChemSpider 2D Image | Diethyl 4-hydroxy-2,6-pyridinedicarboxylate | C11H13NO5

Diethyl 4-hydroxy-2,6-pyridinedicarboxylate

  • Molecular FormulaC11H13NO5
  • Average mass239.225 Da
  • Monoisotopic mass239.079376 Da
  • ChemSpider ID10505492

More details:

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

2,6-Pyridinedicarboxylic acid, 4-hydroxy-, diethyl ester [ACD/Index Name]
4-Hydroxy-2,6-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
68631-52-7 [RN]
Diethyl 4-hydroxy-2,6-pyridinedicarboxylate [ACD/IUPAC Name]
Diethyl 4-hydroxypyridine-2,6-dicarboxylate
Diethyl-4-hydroxy-2,6-pyridindicarboxylat [German] [ACD/IUPAC Name]
[68631-52-7] [RN]
115231-56-6 [RN]
2,6-diethyl 4-oxo-1,4-dihydropyridine-2,6-dicarboxylate
2,6-diethyl 4-oxo-1H-pyridine-2,6-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E4 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 470.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 238.4±27.3 °C
    Index of Refraction: 1.534
    Molar Refractivity: 59.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.45
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 5.14
    ACD/KOC (pH 5.5): 110.01
    ACD/LogD (pH 7.4): 0.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.27
    Polar Surface Area: 86 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 189.9±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000106 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):  3833
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  454.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.675E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -11.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9433
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7931  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9815  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8347
   Biowin6 (MITI Non-Linear Model):   0.8427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6036
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 12.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  1.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7864 E-12 cm3/molecule-sec
      Half-Life =     2.825 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.898 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  200.2
      Log Koc:  2.301 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.686E+010  hours   (7.026E+008 days)
    Half-Life from Model Lake :  1.84E+011  hours   (7.665E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.21e-006       67.8         1000       
   Water     34.7            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 609 hr

    Click to predict properties on the Chemicalize site


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