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2-{4-[3-(7-Chlorodibenzo[b,e][1,4]oxazepin-5(11H)-yl)propyl]-1-piperazinyl}ethanol
c1ccc2c(c1)COc3ccc(cc3N2CCCN4CCN(CC4)CCO)Cl
InChI=1S/C22H28ClN3O2/c23-19-6-7-22-21(16-19)26(20-5-2-1-4-18(20)17-28-22)9-3-8-24-10-12-25(13-11-24)14-15-27/h1-2,4-7,16,27H,3,8-15,17H2
XQXPXVNTJBOLGO-UHFFFAOYSA-N
CSID:167568, http://www.chemspider.com/Chemical-Structure.167568.html (accessed 09:11, Apr 26, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.41 (Adapted Stein & Brown method) Melting Pt (deg C): 218.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.72E-013 (Modified Grain method) Subcooled liquid VP: 7.79E-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): 479.7 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59861 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.409E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -14.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.941 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3596 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5247 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4229 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2527 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4874 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): 1.04E-008 Pa (7.79E-011 mm Hg) Log Koa (Koawin est ): 16.941 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 289 Octanol/air (Koa) model: 2.14E+004 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 = 324.0050 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.768 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.990830 E-17 cm3/molecule-sec Half-Life = 1.157 Days (at 7E11 mol/cm3) Half-Life = 27.759 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 : 1441 Log Koc: 3.159 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 = 0.274 (BCF = 1.879) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 3.61E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.252E+013 hours (1.355E+012 days) Half-Life from Model Lake : 3.547E+014 hours (1.478E+013 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 2.43e-006 0.77 1000 Water 20.4 4.32e+003 1000 Soil 79.5 8.64e+003 1000 Sediment 0.0957 3.89e+004 0 Persistence Time: 3.32e+003 hr
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