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N~2~-[3-(4-Morpholinyl)propyl]-N-(3-nitrophenyl)asparagine
c1cc(cc(c1)[N+](=O)[O-])NC(=O)CC(C(=O)O)NCCCN2CCOCC2
InChI=1S/C17H24N4O6/c22-16(19-13-3-1-4-14(11-13)21(25)26)12-15(17(23)24)18-5-2-6-20-7-9-27-10-8-20/h1,3-4,11,15,18H,2,5-10,12H2,(H,19,22)(H,23,24)
ZQYKLUKRYPGMRQ-UHFFFAOYSA-N
CSID:3293190, http://www.chemspider.com/Chemical-Structure.3293190.html (accessed 13:42, May 8, 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) = -1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.95 (Adapted Stein & Brown method) Melting Pt (deg C): 324.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.09E-015 (Modified Grain method) Subcooled liquid VP: 1.96E-011 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): 29.96 log Kow used: -1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 90059 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.49E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.352E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.92 (KowWin est) Log Kaw used: -21.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.656 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1455 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2603 (weeks-months) Biowin4 (Primary Survey Model) : 3.5271 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0907 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8376 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): 2.61E-009 Pa (1.96E-011 mm Hg) Log Koa (Koawin est ): 19.656 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+003 Octanol/air (Koa) model: 1.11E+007 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 = 281.8395 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.324 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 45.08 Log Koc: 1.654 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: -1.92 (estimated) Volatilization from Water: Henry LC: 6.49E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.76E+020 hours (7.331E+018 days) Half-Life from Model Lake : 1.919E+021 hours (7.998E+019 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 1.1e-011 0.911 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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