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2-(1-Carboxyethyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxyisoquinolinium
CC(C(=O)O)[n+]1cc2cc(c(cc2cc1c3ccc(c(c3)OC)OC)OC)OC
InChI=1S/C22H23NO6/c1-13(22(24)25)23-12-16-11-21(29-5)20(28-4)10-15(16)8-17(23)14-6-7-18(26-2)19(9-14)27-3/h6-13H,1-5H3/p+1
QFHOTFRSZGSSJH-UHFFFAOYSA-O
CSID:2617527, http://www.chemspider.com/Chemical-Structure.2617527.html (accessed 22:54, Jul 5, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.26 (Adapted Stein & Brown method) Melting Pt (deg C): 237.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-012 (Modified Grain method) Subcooled liquid VP: 1.2E-009 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): 9.411 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7544 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.398E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -14.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1582 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4508 (weeks-months) Biowin4 (Primary Survey Model) : 3.9669 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4978 Biowin6 (MITI Non-Linear Model): 0.1528 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5032 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): 1.6E-007 Pa (1.2E-009 mm Hg) Log Koa (Koawin est ): 17.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.8 Octanol/air (Koa) model: 1.16E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.1110 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.002 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.784E+004 Log Koc: 4.991 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: 3.42 (estimated) Volatilization from Water: Henry LC: 1.36E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.593E+012 hours (3.581E+011 days) Half-Life from Model Lake : 9.374E+013 hours (3.906E+012 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 1.18e-006 2 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.704 8.1e+003 0 Persistence Time: 1.83e+003 hr
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