Try beta.chemspider
3-[6-(2-Hydroxyethoxy)-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl]propanoate
C1C=C(C2(CC1(C[NH+](C2)CCC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-])OCCO
InChI=1S/C13H19N3O8/c17-5-6-24-10-1-3-12(15(20)21)7-13(10,16(22)23)9-14(8-12)4-2-11(18)19/h1,17H,2-9H2,(H,18,19)
JTAPXUXKTORBBV-UHFFFAOYSA-N
CSID:2618546, http://www.chemspider.com/Chemical-Structure.2618546.html (accessed 03:21, Apr 27, 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) = -4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.55 (Adapted Stein & Brown method) Melting Pt (deg C): 318.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-016 (Modified Grain method) Subcooled liquid VP: 8.01E-013 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): 3.475e+005 log Kow used: -4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.97E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.243E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.90 (KowWin est) Log Kaw used: -19.692 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1059 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2729 (weeks-months) Biowin4 (Primary Survey Model) : 3.2599 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3618 Biowin6 (MITI Non-Linear Model): 0.0595 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2946 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): 1.07E-010 Pa (8.01E-013 mm Hg) Log Koa (Koawin est ): 14.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.81E+004 Octanol/air (Koa) model: 152 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 = 79.1714 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.621 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs 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 : 10 Log Koc: 1.000 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: -4.90 (estimated) Volatilization from Water: Henry LC: 4.97E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.189E+018 hours (9.121E+016 days) Half-Life from Model Lake : 2.388E+019 hours (9.95E+017 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 1.97e-008 1.94 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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