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N-(4-Isopropylphenyl)-N'-[2-(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)-2-(4-morpholinyl)ethyl]ethanediamide
CC(C)c1ccc(cc1)NC(=O)C(=O)NCC(c2ccc3c(c2)CCCN3C)N4CCOCC4
InChI=1S/C27H36N4O3/c1-19(2)20-6-9-23(10-7-20)29-27(33)26(32)28-18-25(31-13-15-34-16-14-31)22-8-11-24-21(17-22)5-4-12-30(24)3/h6-11,17,19,25H,4-5,12-16,18H2,1-3H3,(H,28,32)(H,29,33)
OTGQRMOCAXMBBB-UHFFFAOYSA-N
CSID:18421667, http://www.chemspider.com/Chemical-Structure.18421667.html (accessed 01:02, Jul 7, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.97 (Adapted Stein & Brown method) Melting Pt (deg C): 296.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-016 (Modified Grain method) Subcooled liquid VP: 5.73E-013 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): 0.7063 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 431.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.657E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -17.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.022 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2981 Biowin2 (Non-Linear Model) : 0.0072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3960 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8655 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4337 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.4775 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): 7.64E-011 Pa (5.73E-013 mm Hg) Log Koa (Koawin est ): 21.022 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.93E+004 Octanol/air (Koa) model: 2.58E+008 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 = 390.0061 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.746 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 1.469E+004 Log Koc: 4.167 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 = 2.214 (BCF = 163.6) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 1.4E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.014E+015 hours (3.756E+014 days) Half-Life from Model Lake : 9.834E+016 hours (4.097E+015 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 8.3e-007 0.658 1000 Water 4.31 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 1.02 3.89e+004 0 Persistence Time: 7.92e+003 hr
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