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3-Methyl-2-thioxo-1,3-thiazepan-4-one
O=C1N(C(=S)SCCC1)C
InChI=1S/C6H9NOS2/c1-7-5(8)3-2-4-10-6(7)9/h2-4H2,1H3
BQTLXGDJEISAJZ-UHFFFAOYSA-N
CSID:8758779, http://www.chemspider.com/Chemical-Structure.8758779.html (accessed 18:34, 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) = 0.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.31 (Adapted Stein & Brown method) Melting Pt (deg C): 124.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.55E-006 (Modified Grain method) Subcooled liquid VP: 8.38E-005 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): 4.001e+004 log Kow used: 0.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3325e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.928E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.19 (KowWin est) Log Kaw used: -5.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8743 Biowin2 (Non-Linear Model) : 0.9613 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7576 (weeks ) Biowin4 (Primary Survey Model) : 3.8003 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3769 Biowin6 (MITI Non-Linear Model): 0.2851 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1714 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): 0.0112 Pa (8.38E-005 mm Hg) Log Koa (Koawin est ): 5.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000268 Octanol/air (Koa) model: 9.2E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0096 Mackay model : 0.021 Octanol/air (Koa) model: 7.36E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.5604 E-12 cm3/molecule-sec Half-Life = 0.339 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.067 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0153 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.45 Log Koc: 1.095 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: 0.19 (estimated) Volatilization from Water: Henry LC: 1.01E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7676 hours (319.8 days) Half-Life from Model Lake : 8.384E+004 hours (3494 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.745 8.13 1000 Water 44.5 360 1000 Soil 54.7 720 1000 Sediment 0.0825 3.24e+003 0 Persistence Time: 394 hr
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