ChemSpider 2D Image | 6-Hydroxyniacin | C6H5NO3

6-Hydroxyniacin

  • Molecular FormulaC6H5NO3
  • Average mass139.109 Da
  • Monoisotopic mass139.026947 Da
  • ChemSpider ID65756

More details:

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

1,6-Dihydro-6-oxo-3-pyridinecarboxylic acid
1,6-Dihydro-6-oxo-nicotinic acid
1,6-dihydro-6-oxopyridine-3-carboxylic acid
115991 [Beilstein]
225-682-9 [EINECS]
3-Pyridinecarboxylic acid, 1,6-dihydro-6-oxo- [ACD/Index Name]
5006-66-6 [RN]
6-Hydroxyniacin
6-Hydroxynicotinic acid [ACD/IUPAC Name]
6-hydroxypyridine-3-carboxylic acid
More...

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

8PLJ71N310 [DBID]
MFCD00006277 [DBID]
128759_ALDRICH [DBID]
55968_FLUKA [DBID]
AI3-52404 [DBID]
AI-942/25034174 [DBID]
AIDS020401 [DBID]
AIDS-020401 [DBID]
bmse000341 [DBID]
C01020 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 488.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 249.4±24.6 °C
Index of Refraction: 1.626
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.96
ACD/LogD (pH 5.5): -2.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 78.4±3.0 dyne/cm
Molar Volume: 93.6±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) =  -0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-006  (Modified Grain method)
    Subcooled liquid VP: 8.72E-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):  5.425e+005
       log Kow used: -0.95 (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:
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.176E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.95  (KowWin est)
  Log Kaw used:  -11.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9642
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2021  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2380  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6246
   Biowin6 (MITI Non-Linear Model):   0.6492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2344
 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):  0.0116 Pa (8.72E-005 mm Hg)
  Log Koa (Koawin est  ): 10.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000258 
       Octanol/air (Koa) model:  0.0127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00923 
       Mackay model           :  0.0202 
       Octanol/air (Koa) model:  0.504 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9850 E-12 cm3/molecule-sec
      Half-Life =     0.535 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.422 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): 0.0147 (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: -0.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.3E+010  hours   (5.419E+008 days)
    Half-Life from Model Lake : 1.419E+011  hours   (5.911E+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       1.26e-006       9.32         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement