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6-[(1-{2-[(2-Methyl-5-quinolinyl)oxy]ethyl}-4-piperidinyl)methyl]-2H-1,4-benzoxazin-3(4H)-one
CC1=NC2=C(C=C1)C(=CC=C2)OCCN3CCC(CC3)CC4=CC5=C(C=C4)OCC(=O)N5
InChI=1S/C26H29N3O3/c1-18-5-7-21-22(27-18)3-2-4-24(21)31-14-13-29-11-9-19(10-12-29)15-20-6-8-25-23(16-20)28-26(30)17-32-25/h2-8,16,19H,9-15,17H2,1H3,(H,28,30)
PJSUYRBCBFPCQW-UHFFFAOYSA-N
CSID:8471882, http://www.chemspider.com/Chemical-Structure.8471882.html (accessed 02:13, Jul 8, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.31 (Adapted Stein & Brown method) Melting Pt (deg C): 271.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-014 (Modified Grain method) Subcooled liquid VP: 1.51E-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): 0.9998 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 995.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.46E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.658E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -15.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3862 Biowin2 (Non-Linear Model) : 0.0372 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7949 (months ) Biowin4 (Primary Survey Model) : 3.1414 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0273 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4380 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): 2.01E-009 Pa (1.51E-011 mm Hg) Log Koa (Koawin est ): 19.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49E+003 Octanol/air (Koa) model: 6.58E+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 = 405.6312 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.986 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.140000 E-17 cm3/molecule-sec Half-Life = 0.187 Days (at 7E11 mol/cm3) Half-Life = 4.479 Hrs 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 : 3.198E+005 Log Koc: 5.505 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 = 2.266 (BCF = 184.5) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 6.46E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.883E+014 hours (7.845E+012 days) Half-Life from Model Lake : 2.054E+015 hours (8.558E+013 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 3.41e-006 0.555 1000 Water 8.68 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.8 1.3e+004 0 Persistence Time: 2.9e+003 hr
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