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1-(4-Chlorophenyl)-N-[4-(4-methyl-1-piperazinyl)benzyl]methanesulfonamide
CN1CCN(CC1)c2ccc(cc2)CNS(=O)(=O)Cc3ccc(cc3)Cl
InChI=1S/C19H24ClN3O2S/c1-22-10-12-23(13-11-22)19-8-4-16(5-9-19)14-21-26(24,25)15-17-2-6-18(20)7-3-17/h2-9,21H,10-15H2,1H3
SZXYLQCFPUYUFG-UHFFFAOYSA-N
CSID:2020223, http://www.chemspider.com/Chemical-Structure.2020223.html (accessed 12:24, Jul 7, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.12 (Adapted Stein & Brown method) Melting Pt (deg C): 217.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-010 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 61.11 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1604.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.145E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -11.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0329 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6124 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5380 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5896 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0536 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): 2.03E-006 Pa (1.52E-008 mm Hg) Log Koa (Koawin est ): 14.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48 Octanol/air (Koa) model: 94.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 306.1935 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.151 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.311E+004 Log Koc: 4.800 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 = 1.775 (BCF = 59.62) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 1.03E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.128E+010 hours (4.701E+008 days) Half-Life from Model Lake : 1.231E+011 hours (5.128E+009 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 1.68e-005 0.838 1000 Water 5.74 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 0.28 3.89e+004 0 Persistence Time: 7.03e+003 hr
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