Magneson C12H9N3O4 structure

C12H9N3O4 structure
Molecular Formula C12H9N3O4
Average mass 259.218 Da
Density 1.5±0.1 g/cm3
Boiling Point 509.2±33.0 °C at 760 mmHg
Flash Point 261.7±25.4 °C
Molar Refractivity 66.2±0.5 cm3
Polarizability 26.3±0.5 10-24cm3
Surface Tension 64.2±7.0 dyne/cm
Molar Volume 178.2±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      dark red to brown crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses. Do not breathe dust. Oxford University Chemical Safety Data (No longer updated) More details

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

Density: 1.5±0.1 g/cm3
Boiling Point: 509.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 261.7±25.4 °C
Index of Refraction: 1.666
Molar Refractivity: 66.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.37
ACD/KOC (pH 5.5): 927.09
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 60.89
ACD/KOC (pH 7.4): 573.85
Polar Surface Area: 111 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 64.2±7.0 dyne/cm
Molar Volume: 178.2±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) = 4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 426.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): 178.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.15E-009 (Modified Grain method)
 MP (exp database): 200 deg C
 Subcooled liquid VP: 8.04E-008 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): 6.988
 log Kow used: 4.25 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 601.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.28E-016 atm-m3/mole
 Group Method: 1.94E-015 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.613E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.25 (KowWin est)
 Log Kaw used: -13.590 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.840
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3089
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2691 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3920 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1065
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1155
 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): 1.07E-005 Pa (8.04E-008 mm Hg)
 Log Koa (Koawin est ): 17.840
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.28 
 Octanol/air (Koa) model: 1.7E+005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.91 
 Mackay model : 0.957 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.2800 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.641 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6034
 Log Koc: 3.781 

 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 = 1.000 (BCF = 10)
 log Kow used: 4.25 (estimated)

 Volatilization from Water:
 Henry LC: 1.94E-015 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.859E+011 hours (2.025E+010 days)
 Half-Life from Model Lake : 5.301E+012 hours (2.209E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 42.58 percent
 Total biodegradation: 0.42 percent
 Total sludge adsorption: 42.16 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 3.43e-007 1.28 1000 
 Water 10.6 900 1000 
 Soil 85 1.8e+003 1000 
 Sediment 4.46 8.1e+003 0 
 Persistence Time: 1.93e+003 hr




 

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