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N-[2-(2-Furyl)-2-(4-morpholinyl)ethyl]-N'-[3-(4-morpholinyl)propyl]ethanediamide
c1cc(oc1)C(CNC(=O)C(=O)NCCCN2CCOCC2)N3CCOCC3
InChI=1S/C19H30N4O5/c24-18(20-4-2-5-22-6-11-26-12-7-22)19(25)21-15-16(17-3-1-10-28-17)23-8-13-27-14-9-23/h1,3,10,16H,2,4-9,11-15H2,(H,20,24)(H,21,25)
OBQKEHDHNLTSFK-UHFFFAOYSA-N
CSID:18423542, http://www.chemspider.com/Chemical-Structure.18423542.html (accessed 06:29, Apr 26, 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) = -1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.54 (Adapted Stein & Brown method) Melting Pt (deg C): 259.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-013 (Modified Grain method) Subcooled liquid VP: 7.58E-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): 2546 log Kow used: -1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.281E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.40 (KowWin est) Log Kaw used: -20.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1252 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6921 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0940 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0045 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.0732 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): 1.01E-008 Pa (7.58E-011 mm Hg) Log Koa (Koawin est ): 18.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 297 Octanol/air (Koa) model: 1.43E+006 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 = 432.4319 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.809 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 101.3 Log Koc: 2.005 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: -1.40 (estimated) Volatilization from Water: Henry LC: 1.67E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.963E+018 hours (2.901E+017 days) Half-Life from Model Lake : 7.596E+019 hours (3.165E+018 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 3.13e-011 0.594 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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