Try beta.chemspider
- Charge
2,3,10,11-Tetramethoxy-8-methylisoquinolino[3,2-a]isoquinolinium
Cc1c2cc(c(cc2cc3[n+]1ccc4c3cc(c(c4)OC)OC)OC)OC
InChI=1S/C22H22NO4/c1-13-16-11-21(26-4)20(25-3)10-15(16)8-18-17-12-22(27-5)19(24-2)9-14(17)6-7-23(13)18/h6-12H,1-5H3/q+1
GOEJQGGEIVSVOK-UHFFFAOYSA-N
CSID:21795, http://www.chemspider.com/Chemical-Structure.21795.html (accessed 08:58, May 4, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.73 (Adapted Stein & Brown method) Melting Pt (deg C): 213.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-010 (Modified Grain method) Subcooled liquid VP: 2.34E-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): 0.01861 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001761 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.47E-015 atm-m3/mole Group Method: 1.02E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.900E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -12.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.710 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4991 Biowin2 (Non-Linear Model) : 0.0595 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2872 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8597 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5095 Biowin6 (MITI Non-Linear Model): 0.1857 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1901 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): 3.12E-006 Pa (2.34E-008 mm Hg) Log Koa (Koawin est ): 17.710 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.962 Octanol/air (Koa) model: 1.26E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.4544 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.018E+006 Log Koc: 6.305 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 = 3.199 (BCF = 1583) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 1.02E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.096E+005 hours (4566 days) Half-Life from Model Lake : 1.196E+006 hours (4.981E+004 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 0.00943 1.26 1000 Water 4.12 4.32e+003 1000 Soil 73 8.64e+003 1000 Sediment 22.8 3.89e+004 0 Persistence Time: 5.96e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight