- 6 of 6 defined stereocentres
Methyl (4alpha,9beta,20S)-9,20-dihydroxy-10,16-didehydro-9,10-dihydroibogamine-18-carboxylate
C[C@@H]([C@@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CC[C@@]4(C3=Nc5c4cccc5)O)C(=O)OC)O
InChI=1S/C21H26N2O4/c1-12(24)14-9-13-10-20(19(25)27-2)17(14)23(11-13)8-7-21(26)15-5-3-4-6-16(15)22-18(20)21/h3-6,12-14,17,24,26H,7-11H2,1-2H3/t12-,13+,14-,17-,20-,21+/m0/s1
BPKMKKDJAWRIOB-ZOHLKMAYSA-N
CSID:138537, http://www.chemspider.com/Chemical-Structure.138537.html (accessed 15:51, Dec 1, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.19 (Adapted Stein & Brown method) Melting Pt (deg C): 203.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-012 (Modified Grain method) Subcooled liquid VP: 2.54E-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): 1670 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6235.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.661E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -13.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.076 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3310 Biowin2 (Non-Linear Model) : 0.0616 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0017 (months ) Biowin4 (Primary Survey Model) : 3.0768 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2843 Biowin6 (MITI Non-Linear Model): 0.0280 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7910 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): 3.39E-008 Pa (2.54E-010 mm Hg) Log Koa (Koawin est ): 15.076 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 88.6 Octanol/air (Koa) model: 292 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 = 82.8045 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.550 Hrs 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 : 588.5 Log Koc: 2.770 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.039E-007 L/mol-sec Kb Half-Life at pH 8: 2.114E+005 years Kb Half-Life at pH 7: 2.114E+006 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.040 (BCF = 0.9122) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 1.03E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.094E+012 hours (4.559E+010 days) Half-Life from Model Lake : 1.194E+013 hours (4.973E+011 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 4.04e-005 3.1 1000 Water 30 1.44e+003 1000 Soil 69.9 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.63e+003 hr
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