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3-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinolinium
COc1ccc(cc1OC)Cc2cc3cc(c(cc3c[nH+]2)OC)OC
InChI=1S/C20H21NO4/c1-22-17-6-5-13(8-18(17)23-2)7-16-9-14-10-19(24-3)20(25-4)11-15(14)12-21-16/h5-6,8-12H,7H2,1-4H3/p+1
HVEDZXIDKXLHCU-UHFFFAOYSA-O
CSID:427393, http://www.chemspider.com/Chemical-Structure.427393.html (accessed 22:59, Jul 6, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.20 (Adapted Stein & Brown method) Melting Pt (deg C): 190.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.49E-009 (Modified Grain method) Subcooled liquid VP: 4.09E-007 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): 5.089 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0106 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.51E-013 atm-m3/mole Group Method: 4.15E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.573E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -10.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.203 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1683 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1418 (months ) Biowin4 (Primary Survey Model) : 3.5980 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4868 Biowin6 (MITI Non-Linear Model): 0.2337 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4401 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): 5.45E-005 Pa (4.09E-007 mm Hg) Log Koa (Koawin est ): 14.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.055 Octanol/air (Koa) model: 39.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.665 Mackay model : 0.815 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.5611 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.670 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.484E+005 Log Koc: 5.812 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 = 2.140 (BCF = 137.9) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 4.15E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.599E+005 hours (1.083E+004 days) Half-Life from Model Lake : 2.836E+006 hours (1.181E+005 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 0.0244 1.34 1000 Water 12.2 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 1.69 1.3e+004 0 Persistence Time: 1.93e+003 hr
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