ChemSpider 2D Image | 4-(4-hydroxy-2-methyl-6-oxopyridin-1-yl)butanoic acid | C10H13NO4

4-(4-hydroxy-2-methyl-6-oxopyridin-1-yl)butanoic acid

  • Molecular FormulaC10H13NO4
  • Average mass211.214 Da
  • Monoisotopic mass211.084457 Da
  • ChemSpider ID10897136

More details:

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

1(2H)-Pyridinebutanoic acid, 4-hydroxy-6-methyl-2-oxo- [ACD/Index Name]
4-(4-hydroxy-2-methyl-6-oxopyridin-1-yl)butanoic acid
4-(4-Hydroxy-6-methyl-2-oxo-1(2H)-pyridinyl)butanoic acid [ACD/IUPAC Name]
4-(4-Hydroxy-6-methyl-2-oxo-1(2H)-pyridinyl)butansäure [German] [ACD/IUPAC Name]
4-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)butanoic acid
4-(4-hydroxy-6-methyl-2-oxopyridin-1(2H)-yl)butanoic acid
685862-22-0 [RN]
Acide 4-(4-hydroxy-6-méthyl-2-oxo-1(2H)-pyridinyl)butanoïque [French] [ACD/IUPAC Name]
[685862-22-0] [RN]
1(6H)-Pyridinebutanoic acid, 4-hydroxy-2-methyl-6-oxo- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD05256482 [DBID]
SDCCGMLS-0065711.P001 [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: 452.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±6.0 kJ/mol
    Flash Point: 227.5±28.7 °C
    Index of Refraction: 1.574
    Molar Refractivity: 52.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.34
    ACD/LogD (pH 5.5): -1.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.62
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 78 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 158.8±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) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-009  (Modified Grain method)
    Subcooled liquid VP: 4.07E-008 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):  5.111e+004
       log Kow used: -0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2181e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.981E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -14.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0886
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2028  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2634  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7137
   Biowin6 (MITI Non-Linear Model):   0.6937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4391
 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):  5.43E-006 Pa (4.07E-008 mm Hg)
  Log Koa (Koawin est  ): 14.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.553 
       Octanol/air (Koa) model:  28.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.3808 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.659 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.965 (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: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.711E+012  hours   (2.379E+011 days)
    Half-Life from Model Lake :  6.23E+013  hours   (2.596E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.53e-008       2.03         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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