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N-(1,1-Dioxido-2,3-dihydro-3-thiophenyl)-N-(4-fluorophenyl)acetamide
CC(=O)N(c1ccc(cc1)F)C2CS(=O)(=O)C=C2
InChI=1S/C12H12FNO3S/c1-9(15)14(11-4-2-10(13)3-5-11)12-6-7-18(16,17)8-12/h2-7,12H,8H2,1H3
ZNQRDHIQBZKZBG-UHFFFAOYSA-N
CSID:3221438, http://www.chemspider.com/Chemical-Structure.3221438.html (accessed 23:29, 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) = -0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.93 (Adapted Stein & Brown method) Melting Pt (deg C): 148.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.84E-007 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 2.897e+004 log Kow used: -0.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46754 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 : 2.42E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.143E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.23 (KowWin est) Log Kaw used: -9.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0195 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1429 (months ) Biowin4 (Primary Survey Model) : 3.6781 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1328 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4207 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): 0.00139 Pa (1.04E-005 mm Hg) Log Koa (Koawin est ): 8.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00216 Octanol/air (Koa) model: 0.000146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0725 Mackay model : 0.148 Octanol/air (Koa) model: 0.0116 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.6893 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.766 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): 0.11 (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: -0.23 (estimated) Volatilization from Water: Henry LC: 2.42E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.97E+007 hours (1.654E+006 days) Half-Life from Model Lake : 4.331E+008 hours (1.805E+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 0.000306 3.08 1000 Water 49.1 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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