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Search term: 5-pyridoxolactone (Found by approved synonym)
ChemSpider 2D Image | 5-Pyridoxolactone | C8H7NO3

5-Pyridoxolactone

  • Molecular FormulaC8H7NO3
  • Average mass165.146 Da
  • Monoisotopic mass165.042587 Da
  • ChemSpider ID70672

More details:

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

4543-56-0 [RN]
5-Pyridoxolactone
7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-on [German] [ACD/IUPAC Name]
7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one [ACD/IUPAC Name]
7-Hydroxy-6-méthylfuro[3,4-c]pyridin-3(1H)-one [French] [ACD/IUPAC Name]
Furo(3,4-c)pyridin-3(1H)-one, 7-hydroxy-6-methyl-
Furo[3,4-c]pyridin-3(1H)-one, 7-hydroxy-6-methyl- [ACD/Index Name]
3-Carboxy-4-(hydroxymethyl)-5-hydroxy-6-methylpyridine lactone
5-Pyridoxic acid g-lactone
a-Pyracin
More...

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

AIDS124182 [DBID]
AIDS-124182 [DBID]
C05796 [DBID]
C06052 [DBID]
CHEBI:2124 [DBID]
NSC 15983 [DBID]
NSC15983 [DBID]
NSC41813 [DBID]
  • Miscellaneous

    • Chemical Class:

      A furopyridine that is furo[3,4-<ital>c</ital>]pyridin-3(1<element>H</element>)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B<smal lsub>6</smallsub>. ChEBI CHEBI:2124
      A furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6. ChEBI CHEBI:2124
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 511.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 263.0±30.1 °C
Index of Refraction: 1.626
Molar Refractivity: 40.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.20
ACD/KOC (pH 5.5): 60.09
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.13
ACD/KOC (pH 7.4): 58.06
Polar Surface Area: 59 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 67.7±3.0 dyne/cm
Molar Volume: 114.0±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-005  (Modified Grain method)
    Subcooled liquid VP: 8.3E-005 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):  4.03e+004
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  453.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-012  atm-m3/mole
   Group Method:   2.03E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.770E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -10.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8590
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7908  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5893
   Biowin6 (MITI Non-Linear Model):   0.6308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2552
 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):  0.0111 Pa (8.3E-005 mm Hg)
  Log Koa (Koawin est  ): 10.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000271 
       Octanol/air (Koa) model:  0.00546 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0097 
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.304 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3670 E-12 cm3/molecule-sec
      Half-Life =     3.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  221.1
      Log Koc:  2.345 

 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: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.706E+009  hours   (1.544E+008 days)
    Half-Life from Model Lake : 4.043E+010  hours   (1.685E+009 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       2.83e-006       76.2         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

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