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3-Chloro-N-[1-(2-thienyl)ethyl]benzenesulfonamide
CC(c1cccs1)NS(=O)(=O)c2cccc(c2)Cl
InChI=1S/C12H12ClNO2S2/c1-9(12-6-3-7-17-12)14-18(15,16)11-5-2-4-10(13)8-11/h2-9,14H,1H3
QUOXUGDGEZTJDM-UHFFFAOYSA-N
CSID:16880451, http://www.chemspider.com/Chemical-Structure.16880451.html (accessed 00:20, Aug 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.17 (Adapted Stein & Brown method) Melting Pt (deg C): 166.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-007 (Modified Grain method) Subcooled liquid VP: 3.55E-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): 14.21 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.065 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.00E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.493E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -5.786 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4214 Biowin2 (Non-Linear Model) : 0.0358 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3256 (weeks-months) Biowin4 (Primary Survey Model) : 3.2470 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1314 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2807 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): 0.000473 Pa (3.55E-006 mm Hg) Log Koa (Koawin est ): 9.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00634 Octanol/air (Koa) model: 0.000404 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.186 Mackay model : 0.336 Octanol/air (Koa) model: 0.0313 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.1121 E-12 cm3/molecule-sec Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.122 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.296E+004 Log Koc: 4.112 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 = 1.938 (BCF = 86.75) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 4E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.543E+004 hours (1060 days) Half-Life from Model Lake : 2.776E+005 hours (1.157E+004 days) Removal In Wastewater Treatment: Total removal: 11.54 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 0.145 6.24 1000 Water 15.4 900 1000 Soil 83.5 1.8e+003 1000 Sediment 0.944 8.1e+003 0 Persistence Time: 1.3e+003 hr
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