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N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2,5-difluorobenzenesulfonamide
Fc1cc(c(F)cc1)S(=O)(=O)Nc2ccc3OCCOc3c2
InChI=1S/C14H11F2NO4S/c15-9-1-3-11(16)14(7-9)22(18,19)17-10-2-4-12-13(8-10)21-6-5-20-12/h1-4,7-8,17H,5-6H2
PDKRXOJKJOVDJH-UHFFFAOYSA-N
CSID:7523064, http://www.chemspider.com/Chemical-Structure.7523064.html (accessed 00:55, Jul 7, 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) = 1.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.86 (Adapted Stein & Brown method) Melting Pt (deg C): 177.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.73E-008 (Modified Grain method) Subcooled liquid VP: 2.17E-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): 940.2 log Kow used: 1.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11421 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.71E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.625E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.12 (KowWin est) Log Kaw used: -6.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.7230 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6447 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3830 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1412 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4253 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): 0.000289 Pa (2.17E-006 mm Hg) Log Koa (Koawin est ): 7.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0104 Octanol/air (Koa) model: 1.18E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.272 Mackay model : 0.453 Octanol/air (Koa) model: 0.000943 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.8696 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.556 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.363 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 258.4 Log Koc: 2.412 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 = 0.161 (BCF = 1.449) log Kow used: 1.12 (estimated) Volatilization from Water: Henry LC: 6.71E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.579E+005 hours (6577 days) Half-Life from Model Lake : 1.722E+006 hours (7.176E+004 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.0277 0.919 1000 Water 49.6 4.32e+003 1000 Soil 50.3 8.64e+003 1000 Sediment 0.111 3.89e+004 0 Persistence Time: 1.21e+003 hr
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