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N-(1,1-Dioxido-2,3-dihydro-3-thiophenyl)-N-(4-methylphenyl)-2-phenoxyacetamide
Cc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)COc3ccccc3
InChI=1S/C19H19NO4S/c1-15-7-9-16(10-8-15)20(17-11-12-25(22,23)14-17)19(21)13-24-18-5-3-2-4-6-18/h2-12,17H,13-14H2,1H3
NPDQTMROOATGIZ-UHFFFAOYSA-N
CSID:2184066, http://www.chemspider.com/Chemical-Structure.2184066.html (accessed 05:44, Jun 6, 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) = 1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.41 (Adapted Stein & Brown method) Melting Pt (deg C): 215.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-010 (Modified Grain method) Subcooled liquid VP: 1.89E-008 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): 386.3 log Kow used: 1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 123.48 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 : 7.02E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.143E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.36 (KowWin est) Log Kaw used: -10.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.902 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1022 Biowin2 (Non-Linear Model) : 0.9948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2441 (months ) Biowin4 (Primary Survey Model) : 3.5510 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1800 Biowin6 (MITI Non-Linear Model): 0.0265 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7679 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): 2.52E-006 Pa (1.89E-008 mm Hg) Log Koa (Koawin est ): 11.902 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19 Octanol/air (Koa) model: 0.196 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.99 Octanol/air (Koa) model: 0.94 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.5303 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.172 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): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4211 Log Koc: 3.624 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 = 0.346 (BCF = 2.219) log Kow used: 1.36 (estimated) Volatilization from Water: Henry LC: 7.02E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.577E+009 hours (6.57E+007 days) Half-Life from Model Lake : 1.72E+010 hours (7.167E+008 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.000455 2.14 1000 Water 37.5 1.44e+003 1000 Soil 62.4 2.88e+003 1000 Sediment 0.0899 1.3e+004 0 Persistence Time: 1.41e+003 hr
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