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4-(3-Nitrobenzyl)morpholin-4-ium
[O-][N+](=O)c1cc(ccc1)C[NH+]2CCOCC2
InChI=1S/C11H14N2O3/c14-13(15)11-3-1-2-10(8-11)9-12-4-6-16-7-5-12/h1-3,8H,4-7,9H2/p+1
MORMTYLSFKKOGP-UHFFFAOYSA-O
CSID:5766350, http://www.chemspider.com/Chemical-Structure.5766350.html (accessed 15:49, Jun 14, 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) = 1.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.75 (Adapted Stein & Brown method) Melting Pt (deg C): 120.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-005 (Modified Grain method) Subcooled liquid VP: 0.000271 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): 1.372e+004 log Kow used: 1.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22895 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.97E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.501E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.18 (KowWin est) Log Kaw used: -8.487 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2159 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2750 (weeks-months) Biowin4 (Primary Survey Model) : 3.1210 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1639 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5792 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): 0.0361 Pa (0.000271 mm Hg) Log Koa (Koawin est ): 9.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.3E-005 Octanol/air (Koa) model: 0.00114 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00299 Mackay model : 0.0066 Octanol/air (Koa) model: 0.0836 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.9286 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.856 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00479 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 300.5 Log Koc: 2.478 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 = 0.207 (BCF = 1.609) log Kow used: 1.18 (estimated) Volatilization from Water: Henry LC: 7.97E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.095E+007 hours (4.563E+005 days) Half-Life from Model Lake : 1.195E+008 hours (4.978E+006 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.000991 1.71 1000 Water 38.4 900 1000 Soil 61.5 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.09e+003 hr
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