ChemSpider 2D Image | Methyl 2,2,5-trimethyl-3,6-dioxo-1,2,3,6-tetrahydro-4-pyridinecarboxylate | C10H13NO4

Methyl 2,2,5-trimethyl-3,6-dioxo-1,2,3,6-tetrahydro-4-pyridinecarboxylate

  • Molecular FormulaC10H13NO4
  • Average mass211.214 Da
  • Monoisotopic mass211.084457 Da
  • ChemSpider ID9531210

More details:

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

2,2,5-Triméthyl-3,6-dioxo-1,2,3,6-tétrahydro-4-pyridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
4-Pyridinecarboxylic acid, 1,2,3,6-tetrahydro-2,2,5-trimethyl-3,6-dioxo-, methyl ester [ACD/Index Name]
Methyl 2,2,5-trimethyl-3,6-dioxo-1,2,3,6-tetrahydro-4-pyridinecarboxylate [ACD/IUPAC Name]
Methyl-2,2,5-trimethyl-3,6-dioxo-1,2,3,6-tetrahydro-4-pyridincarboxylat [German] [ACD/IUPAC Name]
858133-34-3 [RN]
MFCD24602519

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

Density: 1.2±0.1 g/cm3
Boiling Point: 375.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 181.1±27.9 °C
Index of Refraction: 1.479
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.35
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.25
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.24
Polar Surface Area: 72 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 180.8±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-006  (Modified Grain method)
    Subcooled liquid VP: 2.53E-005 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):  5382
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6432e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.455E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -11.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8542
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5838  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8017  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7411
   Biowin6 (MITI Non-Linear Model):   0.7446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6043
 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):  0.00337 Pa (2.53E-005 mm Hg)
  Log Koa (Koawin est  ): 12.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000889 
       Octanol/air (Koa) model:  0.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0311 
       Mackay model           :  0.0664 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0419 E-12 cm3/molecule-sec
      Half-Life =     0.562 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.740 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.673E+009  hours   (2.364E+008 days)
    Half-Life from Model Lake : 6.188E+010  hours   (2.579E+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       2.01e-006       8.65         1000       
   Water     40.6            900          1000       
   Soil      59.3            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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