ChemSpider 2D Image | 6,6'-Binicotinic acid | C12H8N2O4

6,6'-Binicotinic acid

  • Molecular FormulaC12H8N2O4
  • Average mass244.203 Da
  • Monoisotopic mass244.048401 Da
  • ChemSpider ID167261

More details:

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

[2,2'-Bipyridine]-5,5'-dicarboxylic acid [ACD/Index Name]
1802-30-8 [RN]
2,2'-Bipyridin-5,5'-dicarbonsäure [German] [ACD/IUPAC Name]
2,2'-Bipyridine-5,5'-dicarboxylic acid [ACD/IUPAC Name]
5,5′-dicarboxy-2,2′-bipyridine
6,6'-Binicotinic acid
6,6'-Dinicotinic Acid
Acide 2,2'-bipyridine-5,5'-dicarboxylique [French] [ACD/IUPAC Name]
MFCD01318320 [MDL number]
(2,2'-bipyridine)-5,5'-dicarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

517763_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 521.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 268.9±30.1 °C
Index of Refraction: 1.654
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): -2.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 77.5±3.0 dyne/cm
Molar Volume: 166.2±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-009  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  2691
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9428 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 :   2.87E-019  atm-m3/mole
   Group Method:   3.88E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.373E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -16.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6759
   Biowin2 (Non-Linear Model)     :   0.7520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4069  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7219
   Biowin6 (MITI Non-Linear Model):   0.5416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  2.0768
 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):  3.6E-005 Pa (2.7E-007 mm Hg)
  Log Koa (Koawin est  ): 18.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0833 
       Octanol/air (Koa) model:  2.89E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.751 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5160 E-12 cm3/molecule-sec
      Half-Life =     7.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    84.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.81 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2704
      Log Koc:  3.432 

 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: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-020 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.358E+016  hours   (9.825E+014 days)
    Half-Life from Model Lake : 2.572E+017  hours   (1.072E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.57e-012       169          1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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