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N-(1,1-Dioxido-2,3-dihydro-3-thiophenyl)-N-phenylacetamide
CC(=O)N(c1ccccc1)C2CS(=O)(=O)C=C2
InChI=1S/C12H13NO3S/c1-10(14)13(11-5-3-2-4-6-11)12-7-8-17(15,16)9-12/h2-8,12H,9H2,1H3
KBIYZUQDVPCCPL-UHFFFAOYSA-N
CSID:2132885, http://www.chemspider.com/Chemical-Structure.2132885.html (accessed 02:58, Jul 15, 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) = -0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.61 (Adapted Stein & Brown method) Melting Pt (deg C): 146.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.21E-007 (Modified Grain method) Subcooled liquid VP: 8.99E-006 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): 5.42e+004 log Kow used: -0.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50237 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.178E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.43 (KowWin est) Log Kaw used: -9.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.640 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9661 Biowin2 (Non-Linear Model) : 0.9807 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6116 (weeks-months) Biowin4 (Primary Survey Model) : 3.6955 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1772 Biowin6 (MITI Non-Linear Model): 0.0448 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2979 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): 0.0012 Pa (8.99E-006 mm Hg) Log Koa (Koawin est ): 8.640 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0025 Octanol/air (Koa) model: 0.000107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0829 Mackay model : 0.167 Octanol/air (Koa) model: 0.0085 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.9148 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.586 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 147.1 Log Koc: 2.168 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: -0.43 (estimated) Volatilization from Water: Henry LC: 2.08E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.462E+007 hours (1.859E+006 days) Half-Life from Model Lake : 4.868E+008 hours (2.028E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000322 2.8 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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