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

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