N-[3-(4-Morpholinyl)propyl]-5-nitro-8-quinolinamine
c1cc2c(ccc(c2nc1)NCCCN3CCOCC3)[N+](=O)[O-]
InChI=1S/C16H20N4O3/c21-20(22)15-5-4-14(16-13(15)3-1-6-18-16)17-7-2-8-19-9-11-23-12-10-19/h1,3-6,17H,2,7-12H2
MWQJTCFIZPLKNM-UHFFFAOYSA-N
CSID:2145791, http://www.chemspider.com/Chemical-Structure.2145791.html (accessed 16:24, Mar 28, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.26 (Adapted Stein & Brown method) Melting Pt (deg C): 193.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.26E-009 (Modified Grain method) Subcooled liquid VP: 3.06E-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): 432.2 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27867 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines 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]: 5.066E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -15.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.058 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4945 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9320 (months ) Biowin4 (Primary Survey Model) : 2.8768 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3894 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8671 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): 4.08E-005 Pa (3.06E-007 mm Hg) Log Koa (Koawin est ): 18.058 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0735 Octanol/air (Koa) model: 2.81E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.726 Mackay model : 0.855 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.8575 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.751 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.639E+004 Log Koc: 4.215 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 = 1.433 (BCF = 27.09) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 1.26E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.265E+013 hours (3.444E+012 days) Half-Life from Model Lake : 9.016E+014 hours (3.757E+013 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 3.17e-010 1.5 1000 Water 12.1 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.179 1.3e+004 0 Persistence Time: 2.56e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight