ChemSpider 2D Image | 2,4,6-Pyridinetricarboxylic acid | C8H5NO6

2,4,6-Pyridinetricarboxylic acid

  • Molecular FormulaC8H5NO6
  • Average mass211.128 Da
  • Monoisotopic mass211.011688 Da
  • ChemSpider ID306468

More details:






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

2,4,6-Pyridinetricarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
2,4,6-Pyridintricarbonsäure [German] [ACD/IUPAC Name]
Acide 2,4,6-pyridinetricarboxylique [French] [ACD/IUPAC Name]
pyridine-2,4,6-tricarboxylic acid
[536-20-9]
2,4,6-pyridine tricarboxylic acid
2,4,6-Pyridinetricarboxylicacid
536-20-9 [RN]
AGN-PC-0JMGX0
MFCD00778565 [MDL number]
More...

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

NCGC00014896 [DBID]
NCI60_003799 [DBID]
NCIStruc1_000914 [DBID]
NCIStruc2_001183 [DBID]
NSC403251 [DBID]
NSC-403251 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 732.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.2±3.0 kJ/mol
Flash Point: 396.9±32.9 °C
Index of Refraction: 1.674
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.84
ACD/LogD (pH 5.5): -4.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 108.2±3.0 dyne/cm
Molar Volume: 120.2±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-008  (Modified Grain method)
    Subcooled liquid VP: 9.08E-007 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):  1.586e+004
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  891.16 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.468E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -17.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0230
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7820  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1979
   Biowin6 (MITI Non-Linear Model):   0.9720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  2.0830
 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):  0.000121 Pa (9.08E-007 mm Hg)
  Log Koa (Koawin est  ): 18.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  2.94E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.472 
       Mackay model           :  0.665 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5675 E-12 cm3/molecule-sec
      Half-Life =     6.824 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    81.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.569 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  353.5
      Log Koc:  2.548 

 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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.48E+016  hours   (6.165E+014 days)
    Half-Life from Model Lake : 1.614E+017  hours   (6.725E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.95e-012       164          1000       
   Water     37.6            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 589 hr




                    

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