ChemSpider 2D Image | 2,2'-Biquinoline-4,4'-dicarboxylic acid | C20H12N2O4

2,2'-Biquinoline-4,4'-dicarboxylic acid

  • Molecular FormulaC20H12N2O4
  • Average mass344.320 Da
  • Monoisotopic mass344.079712 Da
  • ChemSpider ID64223

More details:






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

[2,2'-Biquinoline]-4,4'-dicarboxylic acid [ACD/Index Name]
2,2'-Bichinolin-4,4'-dicarbonsäure [German] [ACD/IUPAC Name]
2,2'-Biquinoline-4,4'-dicarboxylic acid [ACD/IUPAC Name]
2,2'-Biquinolinyl-4,4'-dicarboxylic acid
214-990-9 [EINECS]
Acide 2,2'-biquinoléine-4,4'-dicarboxylique [French] [ACD/IUPAC Name]
(2,2'-Biquinoline)-4,4'-dicarboxylic acid
[1245-13-2]
[2,2']Biquinolinyl-4,4'-dicarboxylic acid
120341-04-0 [RN]
More...

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

14335_FLUKA [DBID]
BAS 00649421 [DBID]
EU-0016756 [DBID]
NSC 133815 [DBID]
NSC133815 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 626.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 332.5±31.5 °C
Index of Refraction: 1.761
Molar Refractivity: 96.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): -0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 79.8±3.0 dyne/cm
Molar Volume: 234.5±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-013  (Modified Grain method)
    Subcooled liquid VP: 6.43E-011 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):  0.285
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017448 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 :   2.74E-021  atm-m3/mole
   Group Method:   2.56E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.734E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -18.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9373
   Biowin2 (Non-Linear Model)     :   0.9509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3665  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5239
   Biowin6 (MITI Non-Linear Model):   0.2102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4129
 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):  8.57E-009 Pa (6.43E-011 mm Hg)
  Log Koa (Koawin est  ): 22.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  350 
       Octanol/air (Koa) model:  1.45E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2544 E-12 cm3/molecule-sec
      Half-Life =     1.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.474E+005
      Log Koc:  5.541 

 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: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-021 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.244E+017  hours   (1.768E+016 days)
    Half-Life from Model Lake :  4.63E+018  hours   (1.929E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       4.6e-010        27.7         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.73            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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