Try beta.chemspider
4-Chloro-N-[2-phenyl-2-(1-piperazinyl)ethyl]benzenesulfonamide
c1ccc(cc1)C(CNS(=O)(=O)c2ccc(cc2)Cl)N3CCNCC3
InChI=1S/C18H22ClN3O2S/c19-16-6-8-17(9-7-16)25(23,24)21-14-18(15-4-2-1-3-5-15)22-12-10-20-11-13-22/h1-9,18,20-21H,10-14H2
OCHOVJBRJLQERP-UHFFFAOYSA-N
CSID:2109532, http://www.chemspider.com/Chemical-Structure.2109532.html (accessed 18:38, Apr 29, 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) = 2.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.28 (Adapted Stein & Brown method) Melting Pt (deg C): 216.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-010 (Modified Grain method) Subcooled liquid VP: 1.69E-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): 564 log Kow used: 2.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2212.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.83E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.365E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.19 (KowWin est) Log Kaw used: -12.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4609 Biowin2 (Non-Linear Model) : 0.0238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9447 (months ) Biowin4 (Primary Survey Model) : 2.8945 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2709 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5254 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): 2.25E-006 Pa (1.69E-008 mm Hg) Log Koa (Koawin est ): 14.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33 Octanol/air (Koa) model: 193 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.5310 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.613 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.46E+005 Log Koc: 5.391 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 = 0.983 (BCF = 9.618) log Kow used: 2.19 (estimated) Volatilization from Water: Henry LC: 4.83E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.363E+011 hours (9.845E+009 days) Half-Life from Model Lake : 2.577E+012 hours (1.074E+011 days) Removal In Wastewater Treatment: Total removal: 2.46 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.37 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 2.4e-006 1.23 1000 Water 19.3 1.44e+003 1000 Soil 80.6 2.88e+003 1000 Sediment 0.0985 1.3e+004 0 Persistence Time: 2.08e+003 hr
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