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ChemSpider 2D Image | 4,5-Dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate | C14H3N2O8

4,5-Dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate

  • Molecular FormulaC14H3N2O8
  • Average mass327.184 Da
  • Monoisotopic mass326.990601 Da
  • ChemSpider ID19951489

  • Charge - Charge

More details:

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

1H-Pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-, ion(3-) [ACD/Index Name]
4,5-Dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]chinolin-2,7,9-tricarboxylat [German] [ACD/IUPAC Name]
4,5-Dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoléine-2,7,9-tricarboxylate [French] [ACD/IUPAC Name]
4,5-Dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate [ACD/IUPAC Name]
2,4,6-tricarboxylic-pyrrolo[2,3-5,6]quinoline 8,9-quinone
2,7,9-tricarboxy-1H-pyrrolo(2,3-f)quinoline-4,5-dione
2,7,9-tricarboxy-1H-pyrrolo[2,3-f]quinoline-4,5-dione
4,5-dihydro-4,5-dioxo-1H-pyrrolo[2,3-5,6]quinoline-2,7,9-tricarboxylic acid
4,5-dioxo-3&α;,4,5,6,7,8,9,9&β;-octahydro-1H pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
coenzyme PQQ
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  • Miscellaneous

    • Chemical Class:

      Trianionic form of pyrroloquinoline quinone arising from deprotonation of the three carboxy groups. ChEBI CHEBI:58442

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

Density:
Boiling Point: 1018.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.8±3.0 kJ/mol
Flash Point: 569.8±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -0.65
ACD/LogD (pH 5.5): -4.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 183 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.93E-015  (Modified Grain method)
    Subcooled liquid VP: 5.72E-012 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):  211.8
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  209.68 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 :   4.84E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.832E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -26.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9664
   Biowin2 (Non-Linear Model)     :   0.9811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5189  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8436
   Biowin6 (MITI Non-Linear Model):   0.5270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  2.0830
 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):  7.63E-010 Pa (5.72E-012 mm Hg)
  Log Koa (Koawin est  ): 27.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E+003 
       Octanol/air (Koa) model:  4.51E+014 
   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 =  10.6046 E-12 cm3/molecule-sec
      Half-Life =     1.009 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  273.6
      Log Koc:  2.437 

 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: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.198E+025  hours   (9.159E+023 days)
    Half-Life from Model Lake : 2.398E+026  hours   (9.992E+024 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       2.03e-016       24.2         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

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