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- 1 of 1 defined stereocentres
N-[(3R)-1,1-Dioxido-2,3-dihydro-3-thiophenyl]-N-(4-methylphenyl)acetamide
Cc1ccc(cc1)N([C@H]2CS(=O)(=O)C=C2)C(=O)C
InChI=1S/C13H15NO3S/c1-10-3-5-12(6-4-10)14(11(2)15)13-7-8-18(16,17)9-13/h3-8,13H,9H2,1-2H3/t13-/m1/s1
PPKLPLWDJXRWSL-CYBMUJFWSA-N
CSID:1603034, http://www.chemspider.com/Chemical-Structure.1603034.html (accessed 23:20, Jun 26, 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) = 0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.21 (Adapted Stein & Brown method) Melting Pt (deg C): 157.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-007 (Modified Grain method) Subcooled liquid VP: 4.69E-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): 1.542e+004 log Kow used: 0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15822 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 : 2.29E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.732E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.12 (KowWin est) Log Kaw used: -9.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8860 Biowin2 (Non-Linear Model) : 0.9248 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4838 (weeks-months) Biowin4 (Primary Survey Model) : 3.6018 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1687 Biowin6 (MITI Non-Linear Model): 0.0364 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7925 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): 0.000625 Pa (4.69E-006 mm Hg) Log Koa (Koawin est ): 9.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0048 Octanol/air (Koa) model: 0.000346 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.148 Mackay model : 0.277 Octanol/air (Koa) model: 0.0269 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.8552 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.531 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): 0.213 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 238.2 Log Koc: 2.377 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: 0.12 (estimated) Volatilization from Water: Henry LC: 2.29E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.165E+007 hours (1.735E+006 days) Half-Life from Model Lake : 4.543E+008 hours (1.893E+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 0.000384 2.72 1000 Water 45.6 900 1000 Soil 54.3 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 983 hr
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