Try beta.chemspider
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2,3,8,9-Tetramethoxy-6,11-dimethyl-11H-indeno[1,2-c]isoquinolinium
CC1c2cc(c(cc2-c3c1c4cc(c(cc4c[n+]3C)OC)OC)OC)OC
InChI=1S/C22H24NO4/c1-12-14-8-18(25-4)20(27-6)10-16(14)22-21(12)15-9-19(26-5)17(24-3)7-13(15)11-23(22)2/h7-12H,1-6H3/q+1
HKCJETUWTDUEQI-UHFFFAOYSA-N
CSID:2337485, http://www.chemspider.com/Chemical-Structure.2337485.html (accessed 18:16, May 16, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.26 (Adapted Stein & Brown method) Melting Pt (deg C): 207.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.95E-010 (Modified Grain method) Subcooled liquid VP: 5.13E-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): 0.04064 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.099 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]: 7.059E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -9.519 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.169 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1554 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0821 (months ) Biowin4 (Primary Survey Model) : 3.5590 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4367 Biowin6 (MITI Non-Linear Model): 0.1440 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5122 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): 6.84E-006 Pa (5.13E-008 mm Hg) Log Koa (Koawin est ): 14.169 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.439 Octanol/air (Koa) model: 36.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.972 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.3866 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.654 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.847E+006 Log Koc: 6.266 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 = 2.883 (BCF = 763) log Kow used: 4.65 (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: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 0.000764 1.31 1000 Water 7.4 1.44e+003 1000 Soil 82.3 2.88e+003 1000 Sediment 10.3 1.3e+004 0 Persistence Time: 3.13e+003 hr
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