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7-Chloro-4-[4-(2-thienylcarbonyl)-1-piperazinyl]quinolinium
O=C(N3CCN(c2c1ccc(Cl)cc1[nH+]cc2)CC3)c4sccc4
InChI=1S/C18H16ClN3OS/c19-13-3-4-14-15(12-13)20-6-5-16(14)21-7-9-22(10-8-21)18(23)17-2-1-11-24-17/h1-6,11-12H,7-10H2/p+1
VDOKGDMLRMELRV-UHFFFAOYSA-O
CSID:5525663, http://www.chemspider.com/Chemical-Structure.5525663.html (accessed 13:27, 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) = 3.06 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): 13.54 log Kow used: 3.06 (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: Thiophenes 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]: 6.225E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -13.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.876 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3996 Biowin2 (Non-Linear Model) : 0.0261 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8927 (months ) Biowin4 (Primary Survey Model) : 3.0835 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1599 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4524 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 ): 16.876 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17 Octanol/air (Koa) model: 1.85E+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 = 112.8134 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.138 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 : 1.44E+005 Log Koc: 5.159 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 = 1.656 (BCF = 45.27) log Kow used: 3.06 (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: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 1.26e-007 2.28 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.302 1.3e+004 0 Persistence Time: 2.71e+003 hr
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