Try beta.chemspider
1,2,3,4,5,6,7-Heptanitrocubane
[O-][N+](=O)C14C3C2([N+]([O-])=O)C1([N+]([O-])=O)C5([N+]([O-])=O)C2([N+]([O-])=O)C3([N+]([O-])=O)C45[N+]([O-])=O
InChI=1S/C8HN7O14/c16-9(17)2-1-3(10(18)19)5(2,12(22)23)8(15(28)29)6(2,13(24)25)4(1,11(20)21)7(3,8)14(26)27/h1H
GUPWSTKEIMSQHI-UHFFFAOYSA-N
CSID:9907240, http://www.chemspider.com/Chemical-Structure.9907240.html (accessed 04:30, Apr 26, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
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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