ChemSpider 2D Image | [(1,6-Dimethyl-4-oxo-1,4-dihydro-3-pyridinyl)oxy]acetic acid | C9H11NO4

[(1,6-Dimethyl-4-oxo-1,4-dihydro-3-pyridinyl)oxy]acetic acid

  • Molecular FormulaC9H11NO4
  • Average mass197.188 Da
  • Monoisotopic mass197.068802 Da
  • ChemSpider ID15158067

More details:






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

[(1,6-Dimethyl-4-oxo-1,4-dihydro-3-pyridinyl)oxy]acetic acid [ACD/IUPAC Name]
[(1,6-Dimethyl-4-oxo-1,4-dihydro-3-pyridinyl)oxy]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[(1,4-dihydro-1,6-dimethyl-4-oxo-3-pyridinyl)oxy]- [ACD/Index Name]
Acide [(1,6-diméthyl-4-oxo-1,4-dihydro-3-pyridinyl)oxy]acétique [French] [ACD/IUPAC Name]
(1,6-Dimethyl-4-oxo-1,4-dihydro-pyridin-3-yloxy)-acetic acid
[(1,6-dimethyl-4-oxo-1,4-dihydropyridin-3-yl)oxy]acetic acid
2-((1,6-dimethyl-4-oxo-1,4-dihydropyridin-3-yl)oxy)acetic acid
2-(1,6-dimethyl-4-oxo-1,4-dihydropyridin-3-yloxy)acetic acid
2-(1,6-dimethyl-4-oxopyridin-3-yl)oxyacetic acid
2-[(1,6-dimethyl-4-oxo-1,4-dihydropyridin-3-yl)oxy]acetic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 387.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 69.9±6.0 kJ/mol
Flash Point: 188.1±27.9 °C
Index of Refraction: 1.560
Molar Refractivity: 48.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): -2.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 149.9±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) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-009  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  2.549e+005
       log Kow used: -0.42 (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 :   5.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.351E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -10.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1806
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8421  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4036
   Biowin6 (MITI Non-Linear Model):   0.1651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9813
 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):  0.000319 Pa (2.39E-006 mm Hg)
  Log Koa (Koawin est  ): 10.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00941 
       Octanol/air (Koa) model:  0.00425 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.254 
       Mackay model           :  0.43 
       Octanol/air (Koa) model:  0.254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.1665 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.124 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.012500 E-17 cm3/molecule-sec
      Half-Life =     0.569 Days (at 7E11 mol/cm3)
      Half-Life =     13.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.342 (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: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.528E+009  hours   (6.367E+007 days)
    Half-Life from Model Lake : 1.667E+010  hours   (6.946E+008 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       2.3e-005        1.93         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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