1-[4-(Methylsulfanyl)benzyl]-4-phenylpiperazine
CSc1ccc(cc1)CN2CCN(CC2)c3ccccc3
InChI=1S/C18H22N2S/c1-21-18-9-7-16(8-10-18)15-19-11-13-20(14-12-19)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
XMMDLLKQHPINHM-UHFFFAOYSA-N
CSID:2115390, http://www.chemspider.com/Chemical-Structure.2115390.html (accessed 05:20, Apr 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.18 (Adapted Stein & Brown method) Melting Pt (deg C): 155.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-007 (Modified Grain method) Subcooled liquid VP: 4.97E-006 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): 43.2 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.892 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.85E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.109E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -8.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3230 Biowin2 (Non-Linear Model) : 0.0203 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0520 (months ) Biowin4 (Primary Survey Model) : 2.8460 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2478 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5213 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): 0.000663 Pa (4.97E-006 mm Hg) Log Koa (Koawin est ): 12.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00453 Octanol/air (Koa) model: 1.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.141 Mackay model : 0.266 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 280.3530 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.469 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.339E+004 Log Koc: 4.727 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 = 2.429 (BCF = 268.7) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 5.85E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.729E+007 hours (7.204E+005 days) Half-Life from Model Lake : 1.886E+008 hours (7.859E+006 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.000322 0.916 1000 Water 8.47 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 2.94 1.3e+004 0 Persistence Time: 2.91e+003 hr
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