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4-[(2,4-Dinitrophenyl)amino]-1-(4-morpholinyl)-1-butanone
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCCC(=O)N2CCOCC2
InChI=1S/C14H18N4O6/c19-14(16-6-8-24-9-7-16)2-1-5-15-12-4-3-11(17(20)21)10-13(12)18(22)23/h3-4,10,15H,1-2,5-9H2
IEVFKDOFAKCZED-UHFFFAOYSA-N
CSID:3463362, http://www.chemspider.com/Chemical-Structure.3463362.html (accessed 15:33, 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) = 1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.31 (Adapted Stein & Brown method) Melting Pt (deg C): 208.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.52E-010 (Modified Grain method) Subcooled liquid VP: 4.82E-008 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): 814.2 log Kow used: 1.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2119.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.018E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.11 (KowWin est) Log Kaw used: -15.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3946 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9145 (months ) Biowin4 (Primary Survey Model) : 3.2302 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4473 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3834 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): 6.43E-006 Pa (4.82E-008 mm Hg) Log Koa (Koawin est ): 16.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.467 Octanol/air (Koa) model: 6.14E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.944 Mackay model : 0.974 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.5138 E-12 cm3/molecule-sec Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.770 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 174.7 Log Koc: 2.242 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 = 0.158 (BCF = 1.439) log Kow used: 1.11 (estimated) Volatilization from Water: Henry LC: 1.26E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.547E+013 hours (3.561E+012 days) Half-Life from Model Lake : 9.324E+014 hours (3.885E+013 days) Removal In Wastewater Treatment: Total removal: 1.90 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 3.42e-009 3.54 1000 Water 41.8 1.44e+003 1000 Soil 58.1 2.88e+003 1000 Sediment 0.0917 1.3e+004 0 Persistence Time: 1.32e+003 hr
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