- 4 of 4 defined stereocentres
Methyl 21-hydroxyibogamine-18-carboxylate
COC(=O)[C@@]12C[C@H]3C[C@@H]([C@@H]1N(C3)CCc4c2[nH]c5c4cccc5)CCO
InChI=1S/C21H26N2O3/c1-26-20(25)21-11-13-10-14(7-9-24)19(21)23(12-13)8-6-16-15-4-2-3-5-17(15)22-18(16)21/h2-5,13-14,19,22,24H,6-12H2,1H3/t13-,14+,19+,21-/m1/s1
FRCVRUHRFLXLAI-PZXGUROGSA-N
CSID:138241, http://www.chemspider.com/Chemical-Structure.138241.html (accessed 10:31, 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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.82 (Adapted Stein & Brown method) Melting Pt (deg C): 212.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-012 (Modified Grain method) Subcooled liquid VP: 1.76E-010 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): 848.4 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 135.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.675E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -14.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5772 Biowin2 (Non-Linear Model) : 0.4511 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1743 (months ) Biowin4 (Primary Survey Model) : 3.1848 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3380 Biowin6 (MITI Non-Linear Model): 0.0519 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1612 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): 2.35E-008 Pa (1.76E-010 mm Hg) Log Koa (Koawin est ): 17.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 128 Octanol/air (Koa) model: 2.99E+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 = 271.6504 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.349 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 1.47E+004 Log Koc: 4.167 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-004 L/mol-sec Kb Half-Life at pH 8: 77.391 years Kb Half-Life at pH 7: 773.912 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.313 (BCF = 2.056) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 2.9E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.801E+013 hours (1.584E+012 days) Half-Life from Model Lake : 4.147E+014 hours (1.728E+013 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 1.36e-006 0.945 1000 Water 19.9 1.44e+003 1000 Soil 80 2.88e+003 1000 Sediment 0.097 1.3e+004 0 Persistence Time: 2.05e+003 hr
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