Heptanitrocubane C8HN7O14 structure

C8HN7O14 structure
Molecular Formula C8HN7O14
Average mass 419.132 Da
Density 2.7±0.1 g/cm3
Boiling Point 845.8±65.0 °C at 760 mmHg
Flash Point 454.1±27.1 °C
Molar Refractivity 71.2±0.4 cm3
Polarizability 28.2±0.5 10-24cm3
Surface Tension 209.2±5.0 dyne/cm
Molar Volume 154.3±5.0 cm3

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

Density: 2.7±0.1 g/cm3
Boiling Point: 845.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 122.9±3.0 kJ/mol
Flash Point: 454.1±27.1 °C
Index of Refraction: 1.889
Molar Refractivity: 71.2±0.4 cm3
#H bond acceptors: 21
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 14.52
ACD/LogD (pH 5.5): 9.03
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1943236.13
ACD/LogD (pH 7.4): 9.03
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1943236.13
Polar Surface Area: 321 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 209.2±5.0 dyne/cm
Molar Volume: 154.3±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) = -5.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 693.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 303.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.18E-019 (Modified Grain method)
Subcooled liquid VP: 1.51E-016 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: -5.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4977.7 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.90E-035 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.523E-026 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -5.48 (KowWin est)
Log Kaw used: -32.393 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.913
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.7400
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.7859 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.1675 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0613
Biowin6 (MITI Non-Linear Model): 0.0012
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9018
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): 2.01E-014 Pa (1.51E-016 mm Hg)
Log Koa (Koawin est ): 26.913
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49E+008 
Octanol/air (Koa) model: 2.01E+014 
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 = 0.7804 E-12 cm3/molecule-sec
Half-Life = 13.705 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 : 3.691E+005
Log Koc: 5.567 
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: -5.48 (estimated)
Volatilization from Water:
Henry LC: 9.9E-035 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.212E+031 hours (5.051E+029 days)
Half-Life from Model Lake : 1.322E+032 hours (5.51E+030 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 1.21e-017 329 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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