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8-Chloropyrido[2,3-b][1,5]benzoxazepin-5(6H)-one
Clc1cc2NC(=O)c3cccnc3Oc2cc1
InChI=1S/C12H7ClN2O2/c13-7-3-4-10-9(6-7)15-11(16)8-2-1-5-14-12(8)17-10/h1-6H,(H,15,16)
FOCMMRPLITWQPB-UHFFFAOYSA-N
CSID:8213155, http://www.chemspider.com/Chemical-Structure.8213155.html (accessed 00:13, Jul 6, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.93 (Adapted Stein & Brown method) Melting Pt (deg C): 177.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.32E-008 (Modified Grain method) Subcooled liquid VP: 2.04E-006 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): 578.9 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17542 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.10E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.982E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -9.429 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.339 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7062 Biowin2 (Non-Linear Model) : 0.7221 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1544 (months ) Biowin4 (Primary Survey Model) : 3.6551 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3110 Biowin6 (MITI Non-Linear Model): 0.0457 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5658 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): 0.000272 Pa (2.04E-006 mm Hg) Log Koa (Koawin est ): 11.339 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.011 Octanol/air (Koa) model: 0.0536 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.285 Mackay model : 0.469 Octanol/air (Koa) model: 0.811 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.7326 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.497 Hrs 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): 0.377 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 659.1 Log Koc: 2.819 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 = 0.770 (BCF = 5.882) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 9.1E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.01E+008 hours (4.21E+006 days) Half-Life from Model Lake : 1.102E+009 hours (4.593E+007 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.000104 2.7 1000 Water 25.2 1.44e+003 1000 Soil 74.8 2.88e+003 1000 Sediment 0.0897 1.3e+004 0 Persistence Time: 1.81e+003 hr
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