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5-Chloro-N-[4-methoxy-3-(1-piperazinyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
Cc1c2cc(ccc2sc1S(=O)(=O)Nc3ccc(c(c3)N4CCNCC4)OC)Cl
InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
LOCQRDBFWSXQQI-UHFFFAOYSA-N
CSID:4471579, http://www.chemspider.com/Chemical-Structure.4471579.html (accessed 14:33, Apr 25, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.93 (Adapted Stein & Brown method) Melting Pt (deg C): 261.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-013 (Modified Grain method) Subcooled liquid VP: 5.82E-011 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): 2.325 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.53554 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.888E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -13.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.738 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4851 Biowin2 (Non-Linear Model) : 0.0238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6304 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7942 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3126 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7897 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): 7.76E-009 Pa (5.82E-011 mm Hg) Log Koa (Koawin est ): 17.738 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 387 Octanol/air (Koa) model: 1.34E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 311.9017 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.691 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.549E+005 Log Koc: 5.190 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 = 2.728 (BCF = 534.8) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 1.26E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.879E+011 hours (4.116E+010 days) Half-Life from Model Lake : 1.078E+013 hours (4.49E+011 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 5.48e-005 0.823 1000 Water 3.64 4.32e+003 1000 Soil 91.4 8.64e+003 1000 Sediment 4.91 3.89e+004 0 Persistence Time: 8.48e+003 hr
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