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N-[2-(4-Morpholinyl)ethyl]-2-nitro-5-(1-pyrrolidinyl)aniline
c1cc(c(cc1N2CCCC2)NCCN3CCOCC3)[N+](=O)[O-]
InChI=1S/C16H24N4O3/c21-20(22)16-4-3-14(19-6-1-2-7-19)13-15(16)17-5-8-18-9-11-23-12-10-18/h3-4,13,17H,1-2,5-12H2
FJMJCPLTLOJKMA-UHFFFAOYSA-N
CSID:2189634, http://www.chemspider.com/Chemical-Structure.2189634.html (accessed 02:12, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.76 (Adapted Stein & Brown method) Melting Pt (deg C): 183.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-008 (Modified Grain method) Subcooled liquid VP: 9.88E-007 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): 886.5 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2688 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.041E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -12.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.465 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7017 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6683 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5830 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4732 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2572 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): 0.000132 Pa (9.88E-007 mm Hg) Log Koa (Koawin est ): 14.465 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0228 Octanol/air (Koa) model: 71.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.451 Mackay model : 0.646 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 377.6713 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.391 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1514 Log Koc: 3.180 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 = 1.130 (BCF = 13.49) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 2.01E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.214E+010 hours (2.172E+009 days) Half-Life from Model Lake : 5.688E+011 hours (2.37E+010 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 1.36e-007 0.68 1000 Water 14.4 4.32e+003 1000 Soil 85.5 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 4.25e+003 hr
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