ChemSpider 2D Image | Methyl 2,4-dioxo-4-(3-pyridinyl)butanoate | C10H9NO4

Methyl 2,4-dioxo-4-(3-pyridinyl)butanoate

  • Molecular FormulaC10H9NO4
  • Average mass207.183 Da
  • Monoisotopic mass207.053162 Da
  • ChemSpider ID2052063

More details:

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

2,4-Dioxo-4-(3-pyridinyl)butanoate de méthyle [French] [ACD/IUPAC Name]
23424-36-4 [RN]
3-Pyridinebutanoic acid, α,γ-dioxo-, methyl ester [ACD/Index Name]
Methyl 2,4-dioxo-4-(3-pyridinyl)butanoate [ACD/IUPAC Name]
methyl 2,4-dioxo-4-(pyridin-3-yl)butanoate
Methyl-2,4-dioxo-4-(3-pyridinyl)butanoat [German] [ACD/IUPAC Name]
[23424-36-4] [RN]
2,4-Dioxo-4-pyridin-3-ylbutyric acid methyl ester
2,4-Dioxo-4-pyridin-3-yl-butyric acid methyl ester
2-Hydroxy-4-oxo-4-pyridin-3-ylbut-2-enoic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06245328 [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: 372.2±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 178.9±22.3 °C
    Index of Refraction: 1.522
    Molar Refractivity: 50.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.20
    ACD/LogD (pH 5.5): 0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 23.14
    ACD/LogD (pH 7.4): -1.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.35
    Polar Surface Area: 73 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 164.3±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) =  -1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000137  (Modified Grain method)
    Subcooled liquid VP: 0.000687 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):  5.223e+005
       log Kow used: -1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.151E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.30  (KowWin est)
  Log Kaw used:  -11.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6753
   Biowin2 (Non-Linear Model)     :   0.8865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6064
   Biowin6 (MITI Non-Linear Model):   0.5729
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8218
 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):  0.0916 Pa (0.000687 mm Hg)
  Log Koa (Koawin est  ): 10.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-005 
       Octanol/air (Koa) model:  0.00247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00118 
       Mackay model           :  0.00261 
       Octanol/air (Koa) model:  0.165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0803 E-12 cm3/molecule-sec
      Half-Life =     9.901 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   118.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0019 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.908E+009  hours   (2.878E+008 days)
    Half-Life from Model Lake : 7.536E+010  hours   (3.14E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.71e-006       238          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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