- 1 of 1 defined stereocentres
(13aS)-2,3,5,6-Tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline
COc1ccc2c3c(c4cc(c(cc4c2c1OC)OC)OC)C[C@@H]5CCCN5C3
InChI=1S/C24H27NO4/c1-26-20-8-7-15-19-13-25-9-5-6-14(25)10-16(19)17-11-21(27-2)22(28-3)12-18(17)23(15)24(20)29-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/t14-/m0/s1
YFEPHJVWLFGWKH-AWEZNQCLSA-N
CSID:391184, http://www.chemspider.com/Chemical-Structure.391184.html (accessed 05:42, Mar 29, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.91 (Adapted Stein & Brown method) Melting Pt (deg C): 211.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-010 (Modified Grain method) Subcooled liquid VP: 3.1E-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): 0.4153 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.05499 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.014E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -11.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.506 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8826 Biowin2 (Non-Linear Model) : 0.9851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8423 (months ) Biowin4 (Primary Survey Model) : 3.3005 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3832 Biowin6 (MITI Non-Linear Model): 0.0589 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7873 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): 4.13E-006 Pa (3.1E-008 mm Hg) Log Koa (Koawin est ): 15.506 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.726 Octanol/air (Koa) model: 787 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.0309 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.594 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.16E+006 Log Koc: 6.334 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 = 2.732 (BCF = 539.1) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 2.2E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.279E+009 hours (2.2E+008 days) Half-Life from Model Lake : 5.759E+010 hours (2.4E+009 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 3.77e-005 0.0253 1000 Water 8 1.44e+003 1000 Soil 84.8 2.88e+003 1000 Sediment 7.2 1.3e+004 0 Persistence Time: 2.96e+003 hr
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