Octanitrocubane C8N8O16 structure

C8N8O16 structure
Molecular Formula C8N8O16
Average mass 464.130 Da
Density 2.8±0.1 g/cm3
Boiling Point 924.4±65.0 °C at 760 mmHg
Flash Point 488.4±27.1 °C
Molar Refractivity 77.3±0.4 cm3
Polarizability 30.6±0.5 10-24cm3
Surface Tension 229.0±5.0 dyne/cm
Molar Volume 165.5±5.0 cm3

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

Density: 2.8±0.1 g/cm3
Boiling Point: 924.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.5±3.0 kJ/mol
Flash Point: 488.4±27.1 °C
Index of Refraction: 1.904
Molar Refractivity: 77.3±0.4 cm3
#H bond acceptors: 24
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 20.85
ACD/LogD (pH 5.5): 12.81
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.81
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 367 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 229.0±5.0 dyne/cm
Molar Volume: 165.5±5.0 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) = -6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 743.20 (Adapted Stein & Brown method)
 Melting Pt (deg C): 326.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.46E-021 (Modified Grain method)
 Subcooled liquid VP: 3.7E-018 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): 1e+006
 log Kow used: -6.39 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.66E-038 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.936E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -6.39 (KowWin est)
 Log Kaw used: -35.636 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 29.246
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.9453
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 0.4743 (recalcitrant)
 Biowin4 (Primary Survey Model) : 1.9491 (months )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1400
 Biowin6 (MITI Non-Linear Model): 0.0006
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.2755
 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): 4.93E-016 Pa (3.7E-018 mm Hg)
 Log Koa (Koawin est ): 29.246
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.08E+009 
 Octanol/air (Koa) model: 4.33E+016 
 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 = 0.9100 E-12 cm3/molecule-sec
 Half-Life = 11.754 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 : 1.874E+006
 Log Koc: 6.273 

 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: -6.39 (estimated)

 Volatilization from Water:
 Henry LC: 5.66E-038 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.231E+034 hours (9.296E+032 days)
 Half-Life from Model Lake : 2.434E+035 hours (1.014E+034 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 3.31e-019 282 1000 
 Water 53.9 4.32e+003 1000 
 Soil 46 8.64e+003 1000 
 Sediment 0.106 3.89e+004 0 
 Persistence Time: 1.51e+003 hr




 

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