Pyrroloquinoline quinone C14H6N2O8 structure – Flashcards

Flashcard maker : Robert Lollar

Molecular Formula C14H6N2O8
Average mass 330.206 Da
Density 2.0±0.1 g/cm3
Boiling Point 1018.6±65.0 °C at 760 mmHg
Flash Point 569.8±34.3 °C
Molar Refractivity 72.0±0.3 cm3
Polarizability 28.5±0.5 10-24cm3
Surface Tension 134.8±3.0 dyne/cm
Molar Volume 168.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Spectroscopy
    • Lambda Max:

      332 FooDB FDB012848
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      200 °C (Decomposes) LabNetwork LN00177026
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-28450]
    • Safety:

      20/21/22 Novochemy
      [NC-28450]
      20/21/36/37/39 Novochemy
      [NC-28450]
      GHS07; GHS09 Novochemy
      [NC-28450]
      H332; H403 Novochemy
      [NC-28450]
      IRRITANT Matrix Scientific 076597
      P301+P310; P337+P313 Novochemy
      [NC-28450]
      R52/53 Novochemy
      [NC-28450]
      Warning Novochemy
      [NC-28450]

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

Density: 2.0±0.1 g/cm3
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: 1.801
Molar Refractivity: 72.0±0.3 cm3
#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: 175 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 134.8±3.0 dyne/cm
Molar Volume: 168.2±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) = 0.56

 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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