Try beta.chemspider
3,7-Bis(2-methyl-2-propanyl)-1,5-dinitro-3,7-diazabicyclo[3.3.1]nonane
CC(C)(C)N1CC2(CC(C1)(CN(C2)C(C)(C)C)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C15H28N4O4/c1-12(2,3)16-8-14(18(20)21)7-15(9-16,19(22)23)11-17(10-14)13(4,5)6/h7-11H2,1-6H3
OWHFMAAYSUJJCO-UHFFFAOYSA-N
CSID:1461377, http://www.chemspider.com/Chemical-Structure.1461377.html (accessed 09:56, May 13, 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) = -0.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.80 (Adapted Stein & Brown method) Melting Pt (deg C): 233.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-014 (Modified Grain method) Subcooled liquid VP: 7.28E-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): 1.412e+005 log Kow used: -0.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30983 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.252E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.72 (KowWin est) Log Kaw used: -21.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.631 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5555 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1131 (recalcitrant) Biowin4 (Primary Survey Model) : 2.1827 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0753 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.1657 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): 9.71E-010 Pa (7.28E-012 mm Hg) Log Koa (Koawin est ): 20.631 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.09E+003 Octanol/air (Koa) model: 1.05E+008 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 = 25.0947 E-12 cm3/molecule-sec Half-Life = 0.426 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.115 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 : 3.594E+004 Log Koc: 4.556 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: -0.72 (estimated) Volatilization from Water: Henry LC: 1.09E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.749E+019 hours (4.062E+018 days) Half-Life from Model Lake : 1.064E+021 hours (4.431E+019 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 1.86e-011 10.2 1000 Water 53.8 4.32e+003 1000 Soil 46.1 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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