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2-Methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide 4,4-dioxide
CC1=C(S(=O)(=O)CCO1)C(=O)Nc2ccccc2
InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
AMEKQAFGQBKLKX-UHFFFAOYSA-N
CSID:20048, http://www.chemspider.com/Chemical-Structure.20048.html (accessed 22:22, Apr 23, 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) = 1.41 Log Kow (Exper. database match) = 0.77 Exper. Ref: Tomlin,C (2003) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.29 (Adapted Stein & Brown method) Melting Pt (deg C): 192.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.92E-008 (Modified Grain method) MP (exp database): 120 deg C VP (exp database): 4.20E-08 mm Hg at 25 deg C Subcooled liquid VP: 3.65E-007 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 370.2 log Kow used: 0.77 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1400 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2559e+005 mg/L Wat Sol (Exper. database match) = 1400.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.93E-014 atm-m3/mole Group Method: Incomplete Exper Database: 1.06E-11 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.724E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.77 (exp database) Log Kaw used: -9.363 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.133 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6112 Biowin2 (Non-Linear Model) : 0.5681 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5676 (weeks-months) Biowin4 (Primary Survey Model) : 3.6627 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1260 Biowin6 (MITI Non-Linear Model): 0.0349 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5676 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): 4.87E-005 Pa (3.65E-007 mm Hg) Log Koa (Koawin est ): 10.133 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0616 Octanol/air (Koa) model: 0.00333 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.69 Mackay model : 0.831 Octanol/air (Koa) model: 0.211 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.3500 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.024 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.761 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.89 Log Koc: 1.299 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: 0.77 (expkow database) Volatilization from Water: Henry LC: 1.06E-011 atm-m3/mole (Henry experimental database) Half-Life from Model River: 9.03E+007 hours (3.763E+006 days) Half-Life from Model Lake : 9.851E+008 hours (4.105E+007 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.000213 1.44 1000 Water 42.8 900 1000 Soil 57.1 1.8e+003 1000 Sediment 0.087 8.1e+003 0 Persistence Time: 1.02e+003 hr
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