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N-[3-(2,4-Dimethylphenyl)propyl]-2-thiophenesulfonamide
O=S(=O)(NCCCc1ccc(cc1C)C)c2sccc2
InChI=1S/C15H19NO2S2/c1-12-7-8-14(13(2)11-12)5-3-9-16-20(17,18)15-6-4-10-19-15/h4,6-8,10-11,16H,3,5,9H2,1-2H3
ADLKLHVTJNMQRG-UHFFFAOYSA-N
CSID:7480045, http://www.chemspider.com/Chemical-Structure.7480045.html (accessed 05:06, Jun 1, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.28 (Adapted Stein & Brown method) Melting Pt (deg C): 183.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-008 (Modified Grain method) Subcooled liquid VP: 9.59E-007 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): 1.743 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.93815 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.73E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.022E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -5.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7642 Biowin2 (Non-Linear Model) : 0.5856 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2908 (weeks-months) Biowin4 (Primary Survey Model) : 3.1957 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0331 Biowin6 (MITI Non-Linear Model): 0.0129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5498 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): 0.000128 Pa (9.59E-007 mm Hg) Log Koa (Koawin est ): 9.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0235 Octanol/air (Koa) model: 0.00189 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.459 Mackay model : 0.652 Octanol/air (Koa) model: 0.131 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.7451 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.043 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.556 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.407E+004 Log Koc: 4.644 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 = 2.720 (BCF = 524.3) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 8.73E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.18E+004 hours (491.6 days) Half-Life from Model Lake : 1.289E+005 hours (5369 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 0.195 8.09 1000 Water 13.7 900 1000 Soil 77.1 1.8e+003 1000 Sediment 8.97 8.1e+003 0 Persistence Time: 1.36e+003 hr
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