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5-Bromo-N-[2-(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)-2-(1-pyrrolidinyl)ethyl]-2-furamide
CN1CCCc2c1ccc(c2)C(CNC(=O)c3ccc(o3)Br)N4CCCC4
InChI=1S/C21H26BrN3O2/c1-24-10-4-5-15-13-16(6-7-17(15)24)18(25-11-2-3-12-25)14-23-21(26)19-8-9-20(22)27-19/h6-9,13,18H,2-5,10-12,14H2,1H3,(H,23,26)
SQQVOMVNGFTAFC-UHFFFAOYSA-N
CSID:20390342, http://www.chemspider.com/Chemical-Structure.20390342.html (accessed 23:28, May 2, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.07 (Adapted Stein & Brown method) Melting Pt (deg C): 230.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-011 (Modified Grain method) Subcooled liquid VP: 2.78E-009 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): 0.2651 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 152.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.20E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.648E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -13.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2857 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4690 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6313 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3066 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2210 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): 3.71E-007 Pa (2.78E-009 mm Hg) Log Koa (Koawin est ): 17.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.09 Octanol/air (Koa) model: 2.43E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 328.3968 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.451 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.485E+004 Log Koc: 4.874 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 = 2.781 (BCF = 604.1) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 8.2E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.485E+012 hours (6.186E+010 days) Half-Life from Model Lake : 1.62E+013 hours (6.748E+011 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 6.35e-007 0.782 1000 Water 3.55 4.32e+003 1000 Soil 90.8 8.64e+003 1000 Sediment 5.68 3.89e+004 0 Persistence Time: 8.61e+003 hr
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