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2-Chloro-1-[1-(methylsulfonyl)-2,3-dihydro-1H-indol-5-yl]ethanone
CS(=O)(=O)N1CCc2c1ccc(c2)C(=O)CCl
InChI=1S/C11H12ClNO3S/c1-17(15,16)13-5-4-8-6-9(11(14)7-12)2-3-10(8)13/h2-3,6H,4-5,7H2,1H3
AWJIBLWYVHZNLS-UHFFFAOYSA-N
CSID:1881918, http://www.chemspider.com/Chemical-Structure.1881918.html (accessed 18:36, May 21, 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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.94 (Adapted Stein & Brown method) Melting Pt (deg C): 156.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.95E-007 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 2523 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6390.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.067E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -7.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.201 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5127 Biowin2 (Non-Linear Model) : 0.0398 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3986 (weeks-months) Biowin4 (Primary Survey Model) : 3.3300 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1245 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0846 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): 0.00147 Pa (1.1E-005 mm Hg) Log Koa (Koawin est ): 8.201 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00205 Octanol/air (Koa) model: 3.9E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0688 Mackay model : 0.141 Octanol/air (Koa) model: 0.00311 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 180.1325 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.713 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec Half-Life = 0.588 Days (at 7E11 mol/cm3) Half-Life = 14.123 Hrs Fraction sorbed to airborne particulates (phi): 0.105 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 168.8 Log Koc: 2.227 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: 0.98 (estimated) Volatilization from Water: Henry LC: 1.47E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.59E+005 hours (2.746E+004 days) Half-Life from Model Lake : 7.189E+006 hours (2.995E+005 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.0172 1.29 1000 Water 42.2 900 1000 Soil 57.7 1.8e+003 1000 Sediment 0.0887 8.1e+003 0 Persistence Time: 941 hr
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