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Search term: 1-(2,6-dihydroxypyridin-3-yl)-4-(methylamino)butan-1-one (Found by synonym)

ChemSpider 2D Image | 1-(6-hydroxy-3-pyridyl)-4-(methylamino)butan-1-one | C10H14N2O3

1-(6-hydroxy-3-pyridyl)-4-(methylamino)butan-1-one

  • Molecular FormulaC10H14N2O3
  • Average mass210.230 Da
  • Monoisotopic mass210.100449 Da
  • ChemSpider ID7821998

More details:






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

1-(6-hydroxy-3-pyridyl)-4-(methylamino)butan-1-one
1-Butanone, 1-(2,6-dihydroxy-3-pyridinyl)-4-(methylamino)- [ACD/Index Name]
6-Hydroxy-3-[4-(methylamino)butanoyl]-2(1H)-pyridinon [German] [ACD/IUPAC Name]
6-Hydroxy-3-[4-(methylamino)butanoyl]-2(1H)-pyridinone [ACD/IUPAC Name]
6-Hydroxy-3-[4-(méthylamino)butanoyl]-2(1H)-pyridinone [French] [ACD/IUPAC Name]
1-(2,6-dihydroxypyridin-3-yl)-4-(methylamino)butan-1-one
2,6-dihydroxypseudooxynicotine

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

c0469 [DBID]
  • Miscellaneous
    • Chemical Class:

      A dihydroxypyridine that is pseudooxynicotine in which the hydrogens at positions 2 and 6 on the pyridine ring are substituted by hydroxy groups. ChEBI CHEBI:28220

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 475.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 241.3±28.7 °C
Index of Refraction: 1.571
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.89
ACD/LogD (pH 5.5): -2.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 169.4±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) =  -1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-010  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  7.765e+004
       log Kow used: -1.89 (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
       Vinyl/Allyl Ketones
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.365E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.89  (KowWin est)
  Log Kaw used:  -15.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1770
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9004  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6865
   Biowin6 (MITI Non-Linear Model):   0.5647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0377
 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):  3.56E-006 Pa (2.67E-008 mm Hg)
  Log Koa (Koawin est  ): 13.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  6.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.0708 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.977 (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: -1.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.648E+013  hours   (3.187E+012 days)
    Half-Life from Model Lake : 8.343E+014  hours   (3.476E+013 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       1.08e-008       1.8          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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