2-Methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
CC1=C(SCCO1)C(=O)Nc2ccccc2
InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
GYSSRZJIHXQEHQ-UHFFFAOYSA-N
CSID:20027, http://www.chemspider.com/Chemical-Structure.20027.html (accessed 19:18, Apr 19, 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) = 1.49 Log Kow (Exper. database match) = 2.14 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.15 (Adapted Stein & Brown method) Melting Pt (deg C): 165.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-006 (Modified Grain method) MP (exp database): 91.5 deg C VP (exp database): 1.50E-07 mm Hg at 25 deg C Subcooled liquid VP: 6.82E-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): 423.7 log Kow used: 2.14 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 199 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10394 mg/L Wat Sol (Exper. database match) = 199.00 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.46E-012 atm-m3/mole Group Method: Incomplete Exper Database: 2.80E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.280E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (exp database) Log Kaw used: -7.941 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6264 Biowin2 (Non-Linear Model) : 0.6745 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6383 (weeks-months) Biowin4 (Primary Survey Model) : 3.7088 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2212 Biowin6 (MITI Non-Linear Model): 0.0835 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): 9.09E-005 Pa (6.82E-007 mm Hg) Log Koa (Koawin est ): 10.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.033 Octanol/air (Koa) model: 0.00296 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.544 Mackay model : 0.725 Octanol/air (Koa) model: 0.191 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.0500 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.010 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): 0.634 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 79.96 Log Koc: 1.903 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 = 0.948 (BCF = 8.867) log Kow used: 2.14 (expkow database) Volatilization from Water: Henry LC: 2.8E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.208E+006 hours (1.336E+005 days) Half-Life from Model Lake : 3.499E+007 hours (1.458E+006 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 0.00255 1.43 1000 Water 20.9 900 1000 Soil 79 1.8e+003 1000 Sediment 0.0962 8.1e+003 0 Persistence Time: 1.46e+003 hr
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