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ChemSpider 2D Image | Dipicolinic acid | C7H5NO4

Dipicolinic acid

  • Molecular FormulaC7H5NO4
  • Average mass167.119 Da
  • Monoisotopic mass167.021851 Da
  • ChemSpider ID9940

More details:

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

131629 [Beilstein]
2,6-Dipicolinic acid
2,6-Pyridindicarbonsäure [German] [ACD/IUPAC Name]
2,6-PYRIDINE DICARBOXYLIC ACID
2,6-Pyridinedicarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
207-894-3 [EINECS]
499-83-2 [RN]
Acide 2,6-pyridinedicarboxylique [French] [ACD/IUPAC Name]
acide pyridine-2,6-dicarboxylique [French]
Dipicolinic acid [Wiki]
More...

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

MFCD00006299 [DBID]
02321_FLUKA [DBID]
82790_FLUKA [DBID]
A1272/0058205 [DBID]
AIDS022752 [DBID]
AIDS-022752 [DBID]
CCRIS 4693 [DBID]
CPD-4841 [DBID]
EU-0033484 [DBID]
IFLab1_001781 [DBID]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 463.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 234.3±24.6 °C
Index of Refraction: 1.628
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -3.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 83.6±3.0 dyne/cm
Molar Volume: 107.7±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-007  (Modified Grain method)
    MP  (exp database):  249 dec deg C
    Subcooled liquid VP: 9.1E-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):  2.079e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5000 mg/L (25 deg C)
        Exper. Ref:  BEMIS,AG ET AL (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  990.21 mg/L
    Wat Sol (Exper. database match) =  5000.00
       Exper. Ref:  BEMIS,AG ET AL (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.543E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -12.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8671
   Biowin2 (Non-Linear Model)     :   0.9790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7914  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9601
   Biowin6 (MITI Non-Linear Model):   0.9235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7220
 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):  0.0121 Pa (9.1E-005 mm Hg)
  Log Koa (Koawin est  ): 13.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000247 
       Octanol/air (Koa) model:  7.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00885 
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0907 E-12 cm3/molecule-sec
      Half-Life =     9.806 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   117.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.57
      Log Koc:  1.855 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.646E+011  hours   (1.103E+010 days)
    Half-Life from Model Lake : 2.887E+012  hours   (1.203E+011 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       7.86e-008       235          1000       
   Water     37.1            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 591 hr

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