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13-Ethyl-9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
CCC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC5=C(C=C4CC3)OCO5)OC)OC
InChI=1S/C22H22NO4/c1-4-14-15-5-6-18(24-2)22(25-3)17(15)11-23-8-7-13-9-19-20(27-12-26-19)10-16(13)21(14)23/h5-6,9-11H,4,7-8,12H2,1-3H3/q+1
MCAHQNRMXWWJAG-UHFFFAOYSA-N
CSID:8292826, http://www.chemspider.com/Chemical-Structure.8292826.html (accessed 19:29, May 3, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.39 (Adapted Stein & Brown method) Melting Pt (deg C): 214.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-010 (Modified Grain method) Subcooled liquid VP: 2.13E-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): 0.006068 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016236 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.604E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -9.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2110 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0117 (months ) Biowin4 (Primary Survey Model) : 3.4934 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3793 Biowin6 (MITI Non-Linear Model): 0.1393 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3487 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): 2.84E-006 Pa (2.13E-008 mm Hg) Log Koa (Koawin est ): 15.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06 Octanol/air (Koa) model: 783 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.7924 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.398E+006 Log Koc: 6.380 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 = 3.638 (BCF = 4348) log Kow used: 5.63 (estimated) Volatilization from Water: Henry LC: 3.27E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.418E+008 hours (1.424E+007 days) Half-Life from Model Lake : 3.729E+009 hours (1.554E+008 days) Removal In Wastewater Treatment: Total removal: 89.71 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.96 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 0.00057 1.26 1000 Water 3.57 1.44e+003 1000 Soil 57.5 2.88e+003 1000 Sediment 39 1.3e+004 0 Persistence Time: 4.48e+003 hr
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