Try beta.chemspider
2-Chloro-6-fluoro-N-(5-isobutyl-3,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl)benzamide
CC(C)CN1c2cc(ccc2OCC(C1=O)(C)C)NC(=O)c3c(cccc3Cl)F
InChI=1S/C22H24ClFN2O3/c1-13(2)11-26-17-10-14(8-9-18(17)29-12-22(3,4)21(26)28)25-20(27)19-15(23)6-5-7-16(19)24/h5-10,13H,11-12H2,1-4H3,(H,25,27)
ATTFMVSEGFXLKL-UHFFFAOYSA-N
CSID:20973206, http://www.chemspider.com/Chemical-Structure.20973206.html (accessed 04:27, Aug 9, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.20 (Adapted Stein & Brown method) Melting Pt (deg C): 248.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-012 (Modified Grain method) Subcooled liquid VP: 3.07E-010 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): 0.2185 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.041185 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.23E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.926E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -9.762 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0760 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2813 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4260 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0750 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0089 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): 4.09E-008 Pa (3.07E-010 mm Hg) Log Koa (Koawin est ): 14.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 73.3 Octanol/air (Koa) model: 74.5 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 = 100.6722 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.275 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.985E+004 Log Koc: 4.298 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 = 2.933 (BCF = 856.6) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 4.23E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.833E+008 hours (1.18E+007 days) Half-Life from Model Lake : 3.09E+009 hours (1.288E+008 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.0121 2.55 1000 Water 4.32 4.32e+003 1000 Soil 84.6 8.64e+003 1000 Sediment 11.1 3.89e+004 0 Persistence Time: 6.4e+003 hr
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