- 2 of 2 defined stereocentres
(13R,13aS)-2,3,9,10-Tetramethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline
C[C@@H]1c2ccc(c(c2CN3[C@@H]1c4cc(c(cc4CC3)OC)OC)OC)OC
InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m1/s1
VRSRXLJTYQVOHC-ASSNKEHSSA-N
CSID:553808, http://www.chemspider.com/Chemical-Structure.553808.html (accessed 01:25, Nov 29, 2023)
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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.98 (Adapted Stein & Brown method) Melting Pt (deg C): 187.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-008 (Modified Grain method) Subcooled liquid VP: 5.84E-007 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): 171 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.298E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -8.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0098 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9195 (months ) Biowin4 (Primary Survey Model) : 3.0929 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0611 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4223 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): 7.79E-005 Pa (5.84E-007 mm Hg) Log Koa (Koawin est ): 11.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0385 Octanol/air (Koa) model: 0.107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.582 Mackay model : 0.755 Octanol/air (Koa) model: 0.895 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 479.6902 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.054 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2053.525146 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 0.804 Min Fraction sorbed to airborne particulates (phi): 0.668 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 952 Log Koc: 2.979 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 = 1.508 (BCF = 32.2) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 4.16E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.705E+007 hours (1.127E+006 days) Half-Life from Model Lake : 2.951E+008 hours (1.23E+007 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 0.000254 0.0131 1000 Water 14.8 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 0.274 1.3e+004 0 Persistence Time: 1.79e+003 hr
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