p-Quinone dioxime (p-Benzoquinone dioxime) C6H6N2O2 structure

Flashcard maker : Ben Stevenson

C6H6N2O2 structure
Molecular Formula C6H6N2O2
Average mass 138.124 Da
Density 1.3±0.1 g/cm3
Boiling Point 303.0±42.0 °C at 760 mmHg
Flash Point 182.5±17.1 °C
Molar Refractivity 35.5±0.5 cm3
Polarizability 14.1±0.5 10-24cm3
Surface Tension 53.2±7.0 dyne/cm
Molar Volume 104.4±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      223 °C (Decomposes) Alfa Aesar
      223 °C (Decomposes) Alfa Aesar A17532
    • Experimental Flash Point:

      49 °C Alfa Aesar A17532
    • Experimental Gravity:

      1.49 g/mL Alfa Aesar A17532
  • Miscellaneous
    • Safety:

      22-40 Alfa Aesar A17532
      36/37-60 Alfa Aesar A17532
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A17532

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

Density: 1.3±0.1 g/cm3
Boiling Point: 303.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 63.0±6.0 kJ/mol
Flash Point: 182.5±17.1 °C
Index of Refraction: 1.594
Molar Refractivity: 35.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.24
ACD/KOC (pH 5.5): 170.90
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.07
ACD/KOC (pH 7.4): 167.74
Polar Surface Area: 65 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 104.4±7.0 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) = 1.92
 Log Kow (Exper. database match) = 1.49
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 314.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): 57.36 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.22E-007 (Modified Grain method)
 MP (exp database): 243 dec deg C
 Subcooled liquid VP: 2.81E-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): 4553
 log Kow used: 1.49 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 329.75 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.74E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.870E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.49 (exp database)
 Log Kaw used: -7.816 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.306
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6818
 Biowin2 (Non-Linear Model) : 0.7403
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8939 (weeks )
 Biowin4 (Primary Survey Model) : 3.6485 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3260
 Biowin6 (MITI Non-Linear Model): 0.2062
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5420
 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): 0.00375 Pa (2.81E-005 mm Hg)
 Log Koa (Koawin est ): 9.306
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000801 
 Octanol/air (Koa) model: 0.000497 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0281 
 Mackay model : 0.0602 
 Octanol/air (Koa) model: 0.0382 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 112.8000 E-12 cm3/molecule-sec
 Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.138 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec
 Half-Life = 3.274 Days (at 7E11 mol/cm3)
 Half-Life = 78.583 Hrs
 Fraction sorbed to airborne particulates (phi): 0.0442 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1620
 Log Koc: 3.210 

 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 = 0.447 (BCF = 2.801)
 log Kow used: 1.49 (expkow database)

 Volatilization from Water:
 Henry LC: 3.74E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.84E+006 hours (7.666E+004 days)
 Half-Life from Model Lake : 2.007E+007 hours (8.363E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.97 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.88 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 0.0309 2.21 1000 
 Water 30.3 360 1000 
 Soil 69.6 720 1000 
 Sediment 0.0715 3.24e+003 0 
 Persistence Time: 604 hr




 

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