2-Chloro-11-(4-methyl-1-piperazinyl)dibenzo[b,f][1,4]oxazepin-8-ol
CN1CCN(CC1)C2=Nc3cc(ccc3Oc4c2cc(cc4)Cl)O
InChI=1S/C18H18ClN3O2/c1-21-6-8-22(9-7-21)18-14-10-12(19)2-4-16(14)24-17-5-3-13(23)11-15(17)20-18/h2-5,10-11,23H,6-9H2,1H3
VNJRIWXLPIYFGI-UHFFFAOYSA-N
CSID:39783, http://www.chemspider.com/Chemical-Structure.39783.html (accessed 09:08, Mar 29, 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.37 (Adapted Stein & Brown method) Melting Pt (deg C): 195.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.72E-010 (Modified Grain method) Subcooled liquid VP: 3.55E-008 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): 2329 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55825 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.111E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -13.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.456 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5149 Biowin2 (Non-Linear Model) : 0.0577 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0097 (months ) Biowin4 (Primary Survey Model) : 3.0799 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0125 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0612 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): 4.73E-006 Pa (3.55E-008 mm Hg) Log Koa (Koawin est ): 15.456 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.634 Octanol/air (Koa) model: 701 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 302.5913 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.451 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.529E+005 Log Koc: 5.185 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 = 1.148 (BCF = 14.08) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 2.15E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.049E+011 hours (2.104E+010 days) Half-Life from Model Lake : 5.508E+012 hours (2.295E+011 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 4.3e-007 0.823 1000 Water 16 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 0.114 1.3e+004 0 Persistence Time: 2.28e+003 hr
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