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4-(4-Morpholinyl)-3-nitroaniline
c1cc(c(cc1N)[N+](=O)[O-])N2CCOCC2
InChI=1S/C10H13N3O3/c11-8-1-2-9(10(7-8)13(14)15)12-3-5-16-6-4-12/h1-2,7H,3-6,11H2
PRUMMFPRJSEJJL-UHFFFAOYSA-N
CSID:4097801, http://www.chemspider.com/Chemical-Structure.4097801.html (accessed 14:36, May 21, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.99 (Adapted Stein & Brown method) Melting Pt (deg C): 144.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-006 (Modified Grain method) Subcooled liquid VP: 4.92E-005 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): 2765 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5076.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.208E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -9.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.396 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4501 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1378 (months ) Biowin4 (Primary Survey Model) : 3.0112 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2771 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7542 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): 0.00656 Pa (4.92E-005 mm Hg) Log Koa (Koawin est ): 10.396 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000457 Octanol/air (Koa) model: 0.00611 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0162 Mackay model : 0.0353 Octanol/air (Koa) model: 0.328 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.8272 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.224 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0258 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 61.16 Log Koc: 1.786 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 = 0.272 (BCF = 1.87) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 1.79E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.887E+007 hours (2.036E+006 days) Half-Life from Model Lake : 5.331E+008 hours (2.221E+007 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.000181 2.45 1000 Water 39.4 1.44e+003 1000 Soil 60.5 2.88e+003 1000 Sediment 0.0906 1.3e+004 0 Persistence Time: 1.37e+003 hr
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