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2-{4-[(3-Chloro-1-benzothiophen-2-yl)carbonyl]-1-piperazinyl}pyridinium
Clc1c4ccccc4sc1C(=O)N3CCN(c2[nH+]cccc2)CC3
InChI=1S/C18H16ClN3OS/c19-16-13-5-1-2-6-14(13)24-17(16)18(23)22-11-9-21(10-12-22)15-7-3-4-8-20-15/h1-8H,9-12H2/p+1
BQFLTNJXPSGZML-UHFFFAOYSA-O
CSID:5673801, http://www.chemspider.com/Chemical-Structure.5673801.html (accessed 13:13, Aug 1, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.17 (Adapted Stein & Brown method) Melting Pt (deg C): 215.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-010 (Modified Grain method) Subcooled liquid VP: 1.92E-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): 5.269 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 502.26 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.600E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -13.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.356 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2451 Biowin2 (Non-Linear Model) : 0.0052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6786 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0648 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1934 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8113 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): 2.56E-006 Pa (1.92E-008 mm Hg) Log Koa (Koawin est ): 17.356 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17 Octanol/air (Koa) model: 5.57E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.0261 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.565 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.457E+004 Log Koc: 4.390 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 = 2.025 (BCF = 106) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 3.74E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.961E+012 hours (1.234E+011 days) Half-Life from Model Lake : 3.231E+013 hours (1.346E+012 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 4.46e-008 3.13 1000 Water 4.72 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.574 3.89e+004 0 Persistence Time: 7.64e+003 hr
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