N-{2-[(2-Furylmethyl)(2-phenylethyl)amino]-2-oxoethyl}-N-[2-(4-morpholinyl)ethyl]octanamide
CCCCCCCC(=O)N(CCN1CCOCC1)CC(=O)N(CCc2ccccc2)Cc3ccco3
InChI=1S/C29H43N3O4/c1-2-3-4-5-9-14-28(33)32(18-17-30-19-22-35-23-20-30)25-29(34)31(24-27-13-10-21-36-27)16-15-26-11-7-6-8-12-26/h6-8,10-13,21H,2-5,9,14-20,22-25H2,1H3
LIOMNMMUWCYWLX-UHFFFAOYSA-N
CSID:4298973, http://www.chemspider.com/Chemical-Structure.4298973.html (accessed 11:15, May 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.25 (Adapted Stein & Brown method) Melting Pt (deg C): 268.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-014 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 0.1219 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.791 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.643E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -13.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.394 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6695 Biowin2 (Non-Linear Model) : 0.4730 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9730 (months ) Biowin4 (Primary Survey Model) : 3.4483 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0707 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9236 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): 3.08E-009 Pa (2.31E-011 mm Hg) Log Koa (Koawin est ): 18.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 974 Octanol/air (Koa) model: 6.08E+005 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 = 315.1523 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.436 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 : 1.791E+006 Log Koc: 6.253 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 = 1.712 (BCF = 51.5) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 2.66E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.91E+012 hours (2.046E+011 days) Half-Life from Model Lake : 5.357E+013 hours (2.232E+012 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 8.48e-005 0.815 1000 Water 7.84 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 6.57 1.3e+004 0 Persistence Time: 3.05e+003 hr
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