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N-(1,3-Benzodioxol-5-ylmethyl)-N~2~-(3-chloro-4-fluorophenyl)-N~2~-(methylsulfonyl)glycinamide
CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c3ccc(c(c3)Cl)F
InChI=1S/C17H16ClFN2O5S/c1-27(23,24)21(12-3-4-14(19)13(18)7-12)9-17(22)20-8-11-2-5-15-16(6-11)26-10-25-15/h2-7H,8-10H2,1H3,(H,20,22)
LXDCKOMBNNTSRO-UHFFFAOYSA-N
CSID:1668662, http://www.chemspider.com/Chemical-Structure.1668662.html (accessed 21:34, Jun 5, 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) = 1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.80 (Adapted Stein & Brown method) Melting Pt (deg C): 242.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-012 (Modified Grain method) Subcooled liquid VP: 6.05E-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): 146.9 log Kow used: 1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9808.6 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 : 2.07E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.847E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -10.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9269 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5973 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2833 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2067 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3030 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): 8.07E-008 Pa (6.05E-010 mm Hg) Log Koa (Koawin est ): 11.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.2 Octanol/air (Koa) model: 0.0798 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.865 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 293.6286 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.227 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 81.88 Log Koc: 1.913 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 = 0.406 (BCF = 2.547) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 2.07E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.761E+008 hours (2.4E+007 days) Half-Life from Model Lake : 6.285E+009 hours (2.619E+008 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.0146 0.669 1000 Water 42.2 4.32e+003 1000 Soil 57.7 8.64e+003 1000 Sediment 0.107 3.89e+004 0 Persistence Time: 1.45e+003 hr
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