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2,3-Dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquinolino[2,1-b]isoquinolin-7-ium
O1c3c(OC1)cc2c[n+]5c(cc2c3)c4cc(OC)c(OC)cc4CC5
InChI=1S/C20H18NO4/c1-22-17-6-12-3-4-21-10-14-8-20-19(24-11-25-20)7-13(14)5-16(21)15(12)9-18(17)23-2/h5-10H,3-4,11H2,1-2H3/q+1
PZLLZTCQVUFGHI-UHFFFAOYSA-N
CSID:8081446, http://www.chemspider.com/Chemical-Structure.8081446.html (accessed 11:24, 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.19 (Adapted Stein & Brown method) Melting Pt (deg C): 203.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-009 (Modified Grain method) Subcooled liquid VP: 8.18E-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): 0.06907 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17301 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.728E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -10.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.640 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1697 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1485 (months ) Biowin4 (Primary Survey Model) : 3.6024 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5262 Biowin6 (MITI Non-Linear Model): 0.3130 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4546 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): 1.09E-005 Pa (8.18E-008 mm Hg) Log Koa (Koawin est ): 14.640 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.275 Octanol/air (Koa) model: 107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.909 Mackay model : 0.957 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.8498 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.945 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.202E+005 Log Koc: 5.857 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 = 2.839 (BCF = 689.7) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 2.23E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.815E+008 hours (2.006E+007 days) Half-Life from Model Lake : 5.253E+009 hours (2.189E+008 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 0.00015 1.89 1000 Water 7.45 1.44e+003 1000 Soil 83.3 2.88e+003 1000 Sediment 9.27 1.3e+004 0 Persistence Time: 3.14e+003 hr
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