2,5-Pyrazinedicarboxylic acid C6H4N2O4 structure

Flashcard maker : Alicia Bennett

C6H4N2O4 structure
Molecular FormulaC6H4N2O4
Average mass168.107 Da
Density1.7±0.1 g/cm3
Boiling Point466.5±45.0 °C at 760 mmHg
Flash Point236.0±28.7 °C
Molar Refractivity36.3±0.3 cm3
Polarizability14.4±0.5 10-24cm3
Surface Tension100.8±3.0 dyne/cm
Molar Volume100.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      255-260 °C (Literature) Alfa Aesar H64795
      271-272 °C (Decomposes) Oakwood
      [080111]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-22899]
    • Safety:

      20/21/22 Novochemy
      [NC-22899]
      20/21/36/37/39 Novochemy
      [NC-22899]
      26-37-60 Alfa Aesar H64795
      36/37/38 Alfa Aesar H64795
      GHS07; GHS09 Novochemy
      [NC-22899]
      H315-H319-H335 Alfa Aesar H64795
      H332; H403 Novochemy
      [NC-22899]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-22899]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H64795
      Warning Alfa Aesar H64795
      Warning Novochemy
      [NC-22899]
      Xn Novochemy
      [NC-22899]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 466.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 236.0±28.7 °C
Index of Refraction: 1.638
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.01
ACD/LogD (pH 5.5): -4.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 100.8±3.0 dyne/cm
Molar Volume: 100.9±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) = -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 362.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): 148.25 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.77E-006 (Modified Grain method)
 Subcooled liquid VP: 6.75E-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): 1.126e+005
 log Kow used: -0.30 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2158.5 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 : 1.18E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.406E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.30 (KowWin est)
 Log Kaw used: -13.317 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.017
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0212
 Biowin2 (Non-Linear Model) : 0.9958
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0034 (weeks )
 Biowin4 (Primary Survey Model) : 3.6207 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9824
 Biowin6 (MITI Non-Linear Model): 0.9428
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1764
 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): 0.009 Pa (6.75E-005 mm Hg)
 Log Koa (Koawin est ): 13.017
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000333 
 Octanol/air (Koa) model: 2.55 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0119 
 Mackay model : 0.026 
 Octanol/air (Koa) model: 0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.0632 E-12 cm3/molecule-sec
 Half-Life = 10.060 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0189 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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: -0.30 (estimated)

 Volatilization from Water:
 Henry LC: 1.18E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.433E+011 hours (2.681E+010 days)
 Half-Life from Model Lake : 7.018E+012 hours (2.924E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 2.81e-008 241 1000 
 Water 38.7 360 1000 
 Soil 61.2 720 1000 
 Sediment 0.0712 3.24e+003 0 
 Persistence Time: 581 hr




 

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