Try beta.chemspider
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9,10-Dihydroxy-2,3-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinolinium
C[N+]12CCc3cc(c(cc3C1Cc4ccc(c(c4C2)O)O)OC)OC
InChI=1S/C20H23NO4/c1-21-7-6-13-9-18(24-2)19(25-3)10-14(13)16(21)8-12-4-5-17(22)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1
BGWQPJBRBKPLEO-UHFFFAOYSA-O
CSID:4475826, http://www.chemspider.com/Chemical-Structure.4475826.html (accessed 23:28, Jul 6, 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) = -0.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.12 (Adapted Stein & Brown method) Melting Pt (deg C): 284.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.53E-019 (Modified Grain method) Subcooled liquid VP: 6.32E-016 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): 1.112e+004 log Kow used: -0.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022125 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.50E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.456E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.24 (KowWin est) Log Kaw used: -17.844 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.604 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2205 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5713 (weeks-months) Biowin4 (Primary Survey Model) : 3.6983 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4207 Biowin6 (MITI Non-Linear Model): 0.2231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0054 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): 8.43E-014 Pa (6.32E-016 mm Hg) Log Koa (Koawin est ): 17.604 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.56E+007 Octanol/air (Koa) model: 9.86E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 396.3087 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.432 Min Ozone Reaction: OVERALL Ozone Rate Constant = 410.844971 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 4.017 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.56 Log Koc: 1.639 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 = 0.500 (BCF = 3.162) log Kow used: -0.24 (estimated) Volatilization from Water: Henry LC: 3.5E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.095E+016 hours (1.29E+015 days) Half-Life from Model Lake : 3.377E+017 hours (1.407E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00109 0.0607 1000 Water 47.7 900 1000 Soil 52.2 1.8e+003 1000 Sediment 0.092 8.1e+003 0 Persistence Time: 855 hr
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