N,2,3,4,5,6-Hexanitro-N-phenylaniline C12H5N7O12 structure

Flashcard maker : Noah Thomson

Molecular Formula C12H5N7O12
Average mass 439.208 Da
Density 1.9±0.1 g/cm3
Boiling Point 730.0±60.0 °C at 760 mmHg
Flash Point 395.3±32.9 °C
Molar Refractivity 94.4±0.3 cm3
Polarizability 37.4±0.5 10-24cm3
Surface Tension 108.1±3.0 dyne/cm
Molar Volume 229.5±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.9±0.1 g/cm3
Boiling Point: 730.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 395.3±32.9 °C
Index of Refraction: 1.760
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 19
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.78
ACD/KOC (pH 5.5): 821.24
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.78
ACD/KOC (pH 7.4): 821.24
Polar Surface Area: 278 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 108.1±3.0 dyne/cm
Molar Volume: 229.5±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) = 0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 775.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): 341.16 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.37E-023 (Modified Grain method)
 Subcooled liquid VP: 3.31E-019 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): 395.2
 log Kow used: 0.75 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.85753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.09E-026 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.227E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.75 (KowWin est)
 Log Kaw used: -24.351 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 25.101
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.5541
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.5700 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.7840 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -1.3160
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7168
 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): 4.41E-017 Pa (3.31E-019 mm Hg)
 Log Koa (Koawin est ): 25.101
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.8E+010 
 Octanol/air (Koa) model: 3.1E+012 
 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 = 12.4168 E-12 cm3/molecule-sec
 Half-Life = 0.861 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.337 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 : 1.761E+006
 Log Koc: 6.246 

 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: 0.75 (estimated)

 Volatilization from Water:
 Henry LC: 1.09E-026 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.127E+023 hours (4.696E+021 days)
 Half-Life from Model Lake : 1.229E+024 hours (5.123E+022 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 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 7.39e-007 20.7 1000 
 Water 49.9 4.32e+003 1000 
 Soil 50 8.64e+003 1000 
 Sediment 0.104 3.89e+004 0 
 Persistence Time: 1.62e+003 hr




 

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