N,N-Dimethyl-2,4,6-trinitroaniline C8H8N4O6 structure

C8H8N4O6 structure
Molecular Formula C8H8N4O6
Average mass 256.172 Da
Density 1.6±0.1 g/cm3
Boiling Point 383.2±42.0 °C at 760 mmHg
Flash Point 185.6±27.9 °C
Molar Refractivity 60.2±0.3 cm3
Polarizability 23.9±0.5 10-24cm3
Surface Tension 72.7±3.0 dyne/cm
Molar Volume 162.9±3.0 cm3

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

Density: 1.6±0.1 g/cm3
Boiling Point: 383.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 185.6±27.9 °C
Index of Refraction: 1.661
Molar Refractivity: 60.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.70
ACD/KOC (pH 5.5): 335.46
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.70
ACD/KOC (pH 7.4): 335.46
Polar Surface Area: 141 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 72.7±3.0 dyne/cm
Molar Volume: 162.9±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) = 0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 547.22 (Adapted Stein & Brown method)
 Melting Pt (deg C): 234.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.61E-014 (Modified Grain method)
 Subcooled liquid VP: 6.57E-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): 2.153e+004
 log Kow used: 0.00 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 440.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.18E-020 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.674E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.00 (KowWin est)
 Log Kaw used: -17.886 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.886
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1902
 Biowin2 (Non-Linear Model) : 0.0004
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0368 (months )
 Biowin4 (Primary Survey Model) : 2.9719 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.5050
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.4546
 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): 8.76E-010 Pa (6.57E-012 mm Hg)
 Log Koa (Koawin est ): 17.886
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.42E+003 
 Octanol/air (Koa) model: 1.89E+005 
 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 = 2.5348 E-12 cm3/molecule-sec
 Half-Life = 4.220 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 50.636 Hrs
 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 : 527.6
 Log Koc: 2.722 

 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: 0.00 (estimated)

 Volatilization from Water:
 Henry LC: 3.18E-020 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.953E+016 hours (1.23E+015 days)
 Half-Life from Model Lake : 3.221E+017 hours (1.342E+016 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 7.72e-008 101 1000 
 Water 48.8 1.44e+003 1000 
 Soil 51.1 2.88e+003 1000 
 Sediment 0.0957 1.3e+004 0 
 Persistence Time: 1.18e+003 hr




 

Click to predict properties on the Chemicalize site