ChemSpider 2D Image | 2-[(4-hydroxy-2-methyl-3-pyridyl)oxy]acetic acid | C8H9NO4

2-[(4-hydroxy-2-methyl-3-pyridyl)oxy]acetic acid

  • Molecular FormulaC8H9NO4
  • Average mass183.161 Da
  • Monoisotopic mass183.053162 Da
  • ChemSpider ID2008367

More details:

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

[(2-Methyl-4-oxo-1,4-dihydro-3-pyridinyl)oxy]acetic acid [ACD/IUPAC Name]
[(2-Methyl-4-oxo-1,4-dihydro-3-pyridinyl)oxy]essigsäure [German] [ACD/IUPAC Name]
2-[(4-hydroxy-2-methyl-3-pyridyl)oxy]acetic acid
Acetic acid, 2-[(1,4-dihydro-2-methyl-4-oxo-3-pyridinyl)oxy]- [ACD/Index Name]
Acide [(2-méthyl-4-oxo-1,4-dihydro-3-pyridinyl)oxy]acétique [French] [ACD/IUPAC Name]
(2-Methyl-4-oxo-1,4-dihydro-pyridin-3-yloxy)-acetic acid
[(2-methyl-4-oxo-1,4-dihydropyridin-3-yl)oxy]acetic acid
2-((2-methyl-4-oxo-1,4-dihydropyridin-3-yl)oxy)acetic acid
286436-20-2 [RN]

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

Maybridge3_004884 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 413.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.1±6.0 kJ/mol
Flash Point: 204.0±28.7 °C
Index of Refraction: 1.560
Molar Refractivity: 43.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.51
ACD/LogD (pH 5.5): -3.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 134.6±5.0 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) =  -4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-009  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  1e+006
       log Kow used: -4.61 (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:
       Aliphatic Amines-acid
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.073E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.61  (KowWin est)
  Log Kaw used:  -10.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5463
   Biowin2 (Non-Linear Model)     :   0.1517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1523  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9804  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5631
   Biowin6 (MITI Non-Linear Model):   0.3363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3504
 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):  0.000237 Pa (1.78E-006 mm Hg)
  Log Koa (Koawin est  ): 6.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  6.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.313 
       Mackay model           :  0.503 
       Octanol/air (Koa) model:  4.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.7271 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.226 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.862500 E-17 cm3/molecule-sec
      Half-Life =     0.195 Days (at 7E11 mol/cm3)
      Half-Life =      4.692 Hrs
   Fraction sorbed to airborne particulates (phi): 0.408 (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: -4.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.234E+009  hours   (1.348E+008 days)
    Half-Life from Model Lake : 3.528E+010  hours   (1.47E+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       1.21e-005       1.61         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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