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2-Methyl-2-[2-(trimethylammonio)ethyl]-2,3,3a,3b,4,5,6,7,8,9,10,11,11a,11b-tetradecahydro-1H-dibenzo[e,g]isoindolium
C[N+]1(CC2C3CCCCC3=C4CCCCC4C2C1)CC[N+](C)(C)C
InChI=1S/C22H40N2/c1-23(2,3)13-14-24(4)15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)22(21)16-24/h19-22H,5-16H2,1-4H3/q+2
WPNQHQSPXITKKK-UHFFFAOYSA-N
CSID:370753, http://www.chemspider.com/Chemical-Structure.370753.html (accessed 02:50, Jul 4, 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) = -4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.80 (Adapted Stein & Brown method) Melting Pt (deg C): 301.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-016 (Modified Grain method) Subcooled liquid VP: 2.94E-013 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): 1e+006 log Kow used: -4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.067203 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.68E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.042E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.73 (KowWin est) Log Kaw used: -13.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5892 Biowin2 (Non-Linear Model) : 0.1527 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4642 (weeks-months) Biowin4 (Primary Survey Model) : 3.3679 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0610 Biowin6 (MITI Non-Linear Model): 0.0174 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9103 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): 3.92E-011 Pa (2.94E-013 mm Hg) Log Koa (Koawin est ): 8.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.65E+004 Octanol/air (Koa) model: 0.000146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.0115 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.3697 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.749 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 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 : 4.7E+005 Log Koc: 5.672 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: -4.73 (estimated) Volatilization from Water: Henry LC: 7.68E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.39E+012 hours (5.793E+010 days) Half-Life from Model Lake : 1.517E+013 hours (6.319E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0131 0.199 1000 Water 52.3 900 1000 Soil 47.6 1.8e+003 1000 Sediment 0.1 8.1e+003 0 Persistence Time: 638 hr
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