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3,3-Dimethyl-N-(2-{[(5-methyl-2-furyl)methyl](2-phenylethyl)amino}-2-oxoethyl)-N-[2-(4-morpholinyl)ethyl]butanamide
Cc1ccc(o1)CN(CCc2ccccc2)C(=O)CN(CCN3CCOCC3)C(=O)CC(C)(C)C
InChI=1S/C28H41N3O4/c1-23-10-11-25(35-23)21-30(13-12-24-8-6-5-7-9-24)27(33)22-31(26(32)20-28(2,3)4)15-14-29-16-18-34-19-17-29/h5-11H,12-22H2,1-4H3
SFALEGYZIRXWSQ-UHFFFAOYSA-N
CSID:3445456, http://www.chemspider.com/Chemical-Structure.3445456.html (accessed 15:57, May 4, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.04 (Adapted Stein & Brown method) Melting Pt (deg C): 257.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-013 (Modified Grain method) Subcooled liquid VP: 9.35E-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): 0.4383 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 116.69 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-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.935E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -14.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.046 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4385 Biowin2 (Non-Linear Model) : 0.0522 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4187 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9774 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1744 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5055 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): 1.25E-008 Pa (9.35E-011 mm Hg) Log Koa (Koawin est ): 18.046 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 241 Octanol/air (Koa) model: 2.73E+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 = 333.9297 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.062 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 : 5.532E+005 Log Koc: 5.743 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 = 2.291 (BCF = 195.6) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 1.67E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.71E+012 hours (3.213E+011 days) Half-Life from Model Lake : 8.411E+013 hours (3.505E+012 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 4.74e-006 0.769 1000 Water 4.18 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.3 3.89e+004 0 Persistence Time: 8.01e+003 hr
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