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3-Methyl-1,5-dinitro-9-(3-oxo-2-butanyl)-3-azabicyclo[3.3.1]non-7-en-6-one
CC(C1C2(CN(CC1(C(=O)C=C2)[N+](=O)[O-])C)[N+](=O)[O-])C(=O)C
InChI=1S/C13H17N3O6/c1-8(9(2)17)11-12(15(19)20)5-4-10(18)13(11,16(21)22)7-14(3)6-12/h4-5,8,11H,6-7H2,1-3H3
ZLXHMHSCTOBUFC-UHFFFAOYSA-N
CSID:4181822, http://www.chemspider.com/Chemical-Structure.4181822.html (accessed 04:54, Jul 6, 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) = -0.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.58 (Adapted Stein & Brown method) Melting Pt (deg C): 175.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.69E-008 (Modified Grain method) Subcooled liquid VP: 2.77E-006 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): 4.795e+004 log Kow used: -0.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 97805 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.569E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.05 (KowWin est) Log Kaw used: -15.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.907 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0399 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7872 (months ) Biowin4 (Primary Survey Model) : 2.7593 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0867 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4432 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): 0.000369 Pa (2.77E-006 mm Hg) Log Koa (Koawin est ): 15.907 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00812 Octanol/air (Koa) model: 1.98E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.227 Mackay model : 0.394 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.6892 E-12 cm3/molecule-sec Half-Life = 0.257 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.079 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.09 Log Koc: 1.858 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: -0.05 (estimated) Volatilization from Water: Henry LC: 2.7E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.826E+014 hours (1.594E+013 days) Half-Life from Model Lake : 4.174E+015 hours (1.739E+014 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 4.32e-011 5.93 1000 Water 48.9 1.44e+003 1000 Soil 51 2.88e+003 1000 Sediment 0.0958 1.3e+004 0 Persistence Time: 1.18e+003 hr
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