tna C6H4N4O6 structure

C6H4N4O6 structure
Molecular Formula C6H4N4O6
Average mass 228.119 Da
Density 1.8±0.1 g/cm3
Boiling Point 433.2±40.0 °C at 760 mmHg
Flash Point 215.8±27.3 °C
Molar Refractivity 50.1±0.3 cm3
Polarizability 19.9±0.5 10-24cm3
Surface Tension 97.2±3.0 dyne/cm
Molar Volume 127.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2179 (estimated with error: 83) NIST Spectra mainlib_244371, replib_80038
    • Retention Index (Lee):

      337.56 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 489985; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 433.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.8±27.3 °C
Index of Refraction: 1.718
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.65
ACD/KOC (pH 5.5): 334.98
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.65
ACD/KOC (pH 7.4): 334.98
Polar Surface Area: 163 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 97.2±3.0 dyne/cm
Molar Volume: 127.2±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) = -0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 555.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): 238.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.82E-014 (Modified Grain method)
 Subcooled liquid VP: 3.68E-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): 9.01e+004
 log Kow used: -0.55 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1722.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Dinitro Aromatic Amine

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.08E-022 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.090E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.55 (KowWin est)
 Log Kaw used: -19.538 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 18.988
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.2054
 Biowin2 (Non-Linear Model) : 0.0008
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2187 (months )
 Biowin4 (Primary Survey Model) : 3.1920 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.4952
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4984
 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): 4.91E-010 Pa (3.68E-012 mm Hg)
 Log Koa (Koawin est ): 18.988
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.11E+003 
 Octanol/air (Koa) model: 2.39E+006 
 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 = 0.0052 E-12 cm3/molecule-sec
 Half-Life = 2051.261 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 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 : 306.5
 Log Koc: 2.486 

 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: -0.55 (estimated)

 Volatilization from Water:
 Henry LC: 7.08E-022 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.252E+018 hours (5.216E+016 days)
 Half-Life from Model Lake : 1.366E+019 hours (5.69E+017 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 3.15e-009 4.92e+004 1000 
 Water 49.3 1.44e+003 1000 
 Soil 50.6 2.88e+003 1000 
 Sediment 0.0961 1.3e+004 0 
 Persistence Time: 1.17e+003 hr




 

Click to predict properties on the Chemicalize site