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2-{2-[2,5-Dimethyl-1-(2-thienylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl}-5,6,7,8-tetrahydroisoquinolinium
O=C(c1cc(n(c1C)Cc2sccc2)C)C[n+]3ccc4c(c3)CCCC4
InChI=1S/C22H25N2OS/c1-16-12-21(17(2)24(16)14-20-8-5-11-26-20)22(25)15-23-10-9-18-6-3-4-7-19(18)13-23/h5,8-13H,3-4,6-7,14-15H2,1-2H3/q+1
ZUUZPRUDITVPSG-UHFFFAOYSA-N
CSID:7168679, http://www.chemspider.com/Chemical-Structure.7168679.html (accessed 09:10, Apr 24, 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) = 0.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.68 (Adapted Stein & Brown method) Melting Pt (deg C): 273.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-014 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 1899 log Kow used: 0.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.034244 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.21E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.774E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.49 (KowWin est) Log Kaw used: -12.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6897 Biowin2 (Non-Linear Model) : 0.1854 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2192 (months ) Biowin4 (Primary Survey Model) : 3.1611 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0536 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6878 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): 1.64E-009 Pa (1.23E-011 mm Hg) Log Koa (Koawin est ): 13.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E+003 Octanol/air (Koa) model: 2.99 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 308.4097 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.970 Min Ozone Reaction: OVERALL Ozone Rate Constant = 48.234371 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.213 Min Reaction With Nitrate Radicals May Be Important! 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 : 7.342E+005 Log Koc: 5.866 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 = 0.500 (BCF = 3.162) log Kow used: 0.49 (estimated) Volatilization from Water: Henry LC: 6.21E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.803E+011 hours (7.51E+009 days) Half-Life from Model Lake : 1.966E+012 hours (8.193E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00671 0.338 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.099 1.3e+004 0 Persistence Time: 1.01e+003 hr
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