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- Double-bond stereo
2-{4-[(3E)-3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl]-1-piperazinyl}ethanol
c1ccc2c(c1)/C(=C\CCN3CCN(CC3)CCO)/c4cc(ccc4S2)Cl
InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5+
WFPIAZLQTJBIFN-BLLMUTORSA-N
CSID:4522889, http://www.chemspider.com/Chemical-Structure.4522889.html (accessed 15:20, Apr 26, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.59 (Adapted Stein & Brown method) Melting Pt (deg C): 220.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.74E-013 (Modified Grain method) Subcooled liquid VP: 5.8E-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): 9.303 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 87.364 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.44E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.688E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -13.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1935 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7903 (months ) Biowin4 (Primary Survey Model) : 2.7221 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1540 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2474 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): 7.73E-009 Pa (5.8E-011 mm Hg) Log Koa (Koawin est ): 17.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 388 Octanol/air (Koa) model: 8.38E+004 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 = 417.0857 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.464 Min Ozone Reaction: OVERALL Ozone Rate Constant = 63.295830 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.072 Min 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 : 1.522E+005 Log Koc: 5.183 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 = 1.823 (BCF = 66.57) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 9.44E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.242E+012 hours (5.175E+010 days) Half-Life from Model Lake : 1.355E+013 hours (5.645E+011 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 9.55e-005 0.255 1000 Water 8.4 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 3.37 1.3e+004 0 Persistence Time: 2.93e+003 hr
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