Try beta.chemspider
3-{[5-(4-Morpholinyl)-2-nitrophenyl]amino}-1-propanol
c1cc(c(cc1N2CCOCC2)NCCCO)[N+](=O)[O-]
InChI=1S/C13H19N3O4/c17-7-1-4-14-12-10-11(2-3-13(12)16(18)19)15-5-8-20-9-6-15/h2-3,10,14,17H,1,4-9H2
MFXSEJCNELEBDC-UHFFFAOYSA-N
CSID:2121589, http://www.chemspider.com/Chemical-Structure.2121589.html (accessed 13:08, Apr 25, 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) = 1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.37 (Adapted Stein & Brown method) Melting Pt (deg C): 177.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.55E-010 (Modified Grain method) Subcooled liquid VP: 3.3E-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): 1159 log Kow used: 1.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15050 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.731E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.33 (KowWin est) Log Kaw used: -12.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3191 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1695 (months ) Biowin4 (Primary Survey Model) : 3.0568 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1405 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5435 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): 4.4E-006 Pa (3.3E-008 mm Hg) Log Koa (Koawin est ): 14.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.682 Octanol/air (Koa) model: 50.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.0770 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.457 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.85 Log Koc: 1.227 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 = -0.328 (BCF = 0.4696) log Kow used: 1.33 (estimated) Volatilization from Water: Henry LC: 2.53E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.881E+011 hours (1.617E+010 days) Half-Life from Model Lake : 4.234E+012 hours (1.764E+011 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 8.24e-007 0.882 1000 Water 38.1 1.44e+003 1000 Soil 61.8 2.88e+003 1000 Sediment 0.0901 1.3e+004 0 Persistence Time: 1.4e+003 hr
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