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N~2~-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N-(2-furylmethyl)-N~2~-(methylsulfonyl)glycinamide
CS(=O)(=O)N(CC(=O)NCc1ccco1)c2ccc3c(c2)OCCO3
InChI=1S/C16H18N2O6S/c1-25(20,21)18(11-16(19)17-10-13-3-2-6-22-13)12-4-5-14-15(9-12)24-8-7-23-14/h2-6,9H,7-8,10-11H2,1H3,(H,17,19)
NVRXMLJKGJOEAG-UHFFFAOYSA-N
CSID:2217362, http://www.chemspider.com/Chemical-Structure.2217362.html (accessed 11:12, May 13, 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) = -0.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.29 (Adapted Stein & Brown method) Melting Pt (deg C): 231.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-011 (Modified Grain method) Subcooled liquid VP: 2.44E-009 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): 1614 log Kow used: -0.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 2.90E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.331E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.97 (KowWin est) Log Kaw used: -11.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.956 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0885 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3179 (weeks-months) Biowin4 (Primary Survey Model) : 3.5051 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1715 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0541 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): 3.25E-007 Pa (2.44E-009 mm Hg) Log Koa (Koawin est ): 10.956 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.22 Octanol/air (Koa) model: 0.0222 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.64 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 348.2346 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.115 Min 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 137.5 Log Koc: 2.138 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 = 0.500 (BCF = 3.162) log Kow used: -0.97 (estimated) Volatilization from Water: Henry LC: 2.9E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.864E+010 hours (1.61E+009 days) Half-Life from Model Lake : 4.216E+011 hours (1.757E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000226 0.647 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 971 hr
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