1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
COc1ccc(cc1OC)CC2=NCCc3c2cc(c(c3)OC)OC
InChI=1S/C20H23NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12H,7-9H2,1-4H3
UCJDFFOXXPPGLJ-UHFFFAOYSA-N
CSID:20818, http://www.chemspider.com/Chemical-Structure.20818.html (accessed 03:50, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.64 (Adapted Stein & Brown method) Melting Pt (deg C): 183.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-008 (Modified Grain method) Subcooled liquid VP: 9.95E-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): 0.1426 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0038016 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.50E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.962E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -7.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.481 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2220 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0625 (months ) Biowin4 (Primary Survey Model) : 3.5266 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4284 Biowin6 (MITI Non-Linear Model): 0.2020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3891 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): 0.000133 Pa (9.95E-007 mm Hg) Log Koa (Koawin est ): 13.481 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0226 Octanol/air (Koa) model: 7.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.45 Mackay model : 0.644 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.4357 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.184 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.547 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.619E+005 Log Koc: 5.821 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 = 3.529 (BCF = 3377) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 2.5E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.327E+006 hours (1.803E+005 days) Half-Life from Model Lake : 4.721E+007 hours (1.967E+006 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 0.0016 2.37 1000 Water 4.15 1.44e+003 1000 Soil 61 2.88e+003 1000 Sediment 34.9 1.3e+004 0 Persistence Time: 4.19e+003 hr
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