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10,11-Dimethoxy-13-methyl-5,6-dihydro[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
Cc1c2cc(c(cc2c[n+]3c1-c4cc5c(cc4CC3)OCO5)OC)OC
InChI=1S/C21H20NO4/c1-12-15-8-18(24-3)17(23-2)7-14(15)10-22-5-4-13-6-19-20(26-11-25-19)9-16(13)21(12)22/h6-10H,4-5,11H2,1-3H3/q+1
HCECJQIJKAQINT-UHFFFAOYSA-N
CSID:131731, http://www.chemspider.com/Chemical-Structure.131731.html (accessed 07:23, May 8, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.78 (Adapted Stein & Brown method) Melting Pt (deg C): 209.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.63E-010 (Modified Grain method) Subcooled liquid VP: 4.18E-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): 0.01939 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.053759 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.101E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -9.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2177 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0427 (months ) Biowin4 (Primary Survey Model) : 3.5136 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5178 Biowin6 (MITI Non-Linear Model): 0.2682 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1783 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): 5.57E-006 Pa (4.18E-008 mm Hg) Log Koa (Koawin est ): 15.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.538 Octanol/air (Koa) model: 337 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.951 Mackay model : 0.977 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.2530 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.619 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.216E+006 Log Koc: 6.085 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 = 3.260 (BCF = 1820) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 2.46E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.455E+008 hours (1.856E+007 days) Half-Life from Model Lake : 4.86E+009 hours (2.025E+008 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 0.000273 1.24 1000 Water 5.61 1.44e+003 1000 Soil 71.2 2.88e+003 1000 Sediment 23.2 1.3e+004 0 Persistence Time: 3.66e+003 hr
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