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1,4-Bis(3,4,5-trimethoxybenzyl)-1,4-diazoniabicyclo[2.2.1]heptane
COc1cc(cc(c1OC)OC)C[N+]23CC[N+](C2)(CC3)Cc4cc(c(c(c4)OC)OC)OC
InChI=1S/C25H36N2O6/c1-28-20-11-18(12-21(29-2)24(20)32-5)15-26-7-9-27(17-26,10-8-26)16-19-13-22(30-3)25(33-6)23(14-19)31-4/h11-14H,7-10,15-17H2,1-6H3/q+2
TUPLDVSHTZDYFU-UHFFFAOYSA-N
CSID:370742, http://www.chemspider.com/Chemical-Structure.370742.html (accessed 05:53, Jul 9, 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) = -5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 824.90 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-020 (Modified Grain method) Subcooled liquid VP: 6.78E-017 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: -5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00060453 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.000E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.73 (KowWin est) Log Kaw used: -21.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3197 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8326 (months ) Biowin4 (Primary Survey Model) : 3.6460 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5266 Biowin6 (MITI Non-Linear Model): 0.2594 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0074 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): 9.04E-015 Pa (6.78E-017 mm Hg) Log Koa (Koawin est ): 16.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.32E+008 Octanol/air (Koa) model: 2.75E+003 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 = 282.7893 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.233 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 6.564E+006 Log Koc: 6.817 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: -5.73 (estimated) Volatilization from Water: Henry LC: 4.06E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.095E+020 hours (1.29E+019 days) Half-Life from Model Lake : 3.376E+021 hours (1.407E+020 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 1.98e-006 0.908 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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