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1-Benzyl-4-{2-[(4-chlorophenyl)sulfonyl]ethyl}piperazine
c1ccc(cc1)CN2CCN(CC2)CCS(=O)(=O)c3ccc(cc3)Cl
InChI=1S/C19H23ClN2O2S/c20-18-6-8-19(9-7-18)25(23,24)15-14-21-10-12-22(13-11-21)16-17-4-2-1-3-5-17/h1-9H,10-16H2
PPMJVDCSGTUDGE-UHFFFAOYSA-N
CSID:2101368, http://www.chemspider.com/Chemical-Structure.2101368.html (accessed 11:40, Jun 18, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.43 (Adapted Stein & Brown method) Melting Pt (deg C): 207.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.3E-010 (Modified Grain method) Subcooled liquid VP: 5.38E-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): 559.4 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1324.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.615E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -12.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1023 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6676 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5646 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3826 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7920 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): 7.17E-006 Pa (5.38E-008 mm Hg) Log Koa (Koawin est ): 14.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.418 Octanol/air (Koa) model: 66.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.2054 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.616 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.899E+005 Log Koc: 5.279 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 = 0.992 (BCF = 9.812) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 1.43E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.97E+010 hours (3.321E+009 days) Half-Life from Model Lake : 8.694E+011 hours (3.623E+010 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 1.27e-006 1.23 1000 Water 18.2 4.32e+003 1000 Soil 81.7 8.64e+003 1000 Sediment 0.0974 3.89e+004 0 Persistence Time: 3.61e+003 hr
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