- Charge
2,3,9,10-Tetramethoxy-13-methyl-5,6-dihydroisoquinolino[3,2-a]isoquinolinium
Cc1c2ccc(c(c2c[n+]3c1-c4cc(c(cc4CC3)OC)OC)OC)OC
InChI=1S/C22H24NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-12H,8-9H2,1-5H3/q+1
RFKQJTRWODZPHF-UHFFFAOYSA-N
CSID:32006, http://www.chemspider.com/Chemical-Structure.32006.html (accessed 04:13, Apr 20, 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): 493.68 (Adapted Stein & Brown method) Melting Pt (deg C): 209.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.35E-010 (Modified Grain method) Subcooled liquid VP: 3.96E-008 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): 0.03517 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15267 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.41E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.964E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -9.519 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2101 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0072 (months ) Biowin4 (Primary Survey Model) : 3.4905 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4511 Biowin6 (MITI Non-Linear Model): 0.1591 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1391 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): 5.28E-006 Pa (3.96E-008 mm Hg) Log Koa (Koawin est ): 14.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.568 Octanol/air (Koa) model: 43.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.7244 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.621 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.06E+006 Log Koc: 6.314 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 = 2.939 (BCF = 869.2) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 7.41E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.513E+008 hours (6.302E+006 days) Half-Life from Model Lake : 1.65E+009 hours (6.875E+007 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 0.00096 1.24 1000 Water 7.2 1.44e+003 1000 Soil 80.7 2.88e+003 1000 Sediment 12.1 1.3e+004 0 Persistence Time: 3.17e+003 hr
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