Try beta.chemspider
N-(10-Ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]oxazepin-2-yl)-2,5-difluorobenzenesulfonamide
CCN1c2ccccc2Oc3ccc(cc3C1=O)NS(=O)(=O)c4cc(ccc4F)F
InChI=1S/C21H16F2N2O4S/c1-2-25-17-5-3-4-6-19(17)29-18-10-8-14(12-15(18)21(25)26)24-30(27,28)20-11-13(22)7-9-16(20)23/h3-12,24H,2H2,1H3
TWEQAJNGFHCPCO-UHFFFAOYSA-N
CSID:20973739, http://www.chemspider.com/Chemical-Structure.20973739.html (accessed 00:09, Jul 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.35 (Adapted Stein & Brown method) Melting Pt (deg C): 247.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-012 (Modified Grain method) Subcooled liquid VP: 3.23E-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): 7.663 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.4171 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.95E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.091E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -10.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7353 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3218 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5362 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0859 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4959 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): 4.31E-008 Pa (3.23E-010 mm Hg) Log Koa (Koawin est ): 13.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 69.7 Octanol/air (Koa) model: 10 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.6033 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.022 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.685000 E-17 cm3/molecule-sec Half-Life = 0.680 Days (at 7E11 mol/cm3) Half-Life = 16.323 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 : 4.251E+004 Log Koc: 4.628 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 = 1.475 (BCF = 29.83) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 3.95E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.075E+009 hours (1.281E+008 days) Half-Life from Model Lake : 3.355E+010 hours (1.398E+009 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.00354 1.82 1000 Water 8.71 4.32e+003 1000 Soil 91.1 8.64e+003 1000 Sediment 0.158 3.89e+004 0 Persistence Time: 5.32e+003 hr
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