Try beta.chemspider
- 5 of 5 defined stereocentres
Methyl (2alpha,20S)-20-hydroxyibogamine-18-carboxylate
C[C@@H]([C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC)O
InChI=1S/C21H26N2O3/c1-12(24)16-9-13-10-21(20(25)26-2)18-15(7-8-23(11-13)19(16)21)14-5-3-4-6-17(14)22-18/h3-6,12-13,16,19,22,24H,7-11H2,1-2H3/t12-,13-,16+,19-,21+/m0/s1
VGDQBNXQAOYMPS-SDRDMKBQSA-N
CSID:8626219, http://www.chemspider.com/Chemical-Structure.8626219.html (accessed 02:47, May 6, 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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.07 (Adapted Stein & Brown method) Melting Pt (deg C): 207.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3E-012 (Modified Grain method) Subcooled liquid VP: 3.75E-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): 980.3 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 227.25 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]: 2.046E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -14.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.016 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) : 0.1889 Biowin6 (MITI Non-Linear Model): 0.0209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4586 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): 5E-008 Pa (3.75E-010 mm Hg) Log Koa (Koawin est ): 17.016 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 60 Octanol/air (Koa) model: 2.55E+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 = 274.7355 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.031 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 : 1.258E+004 Log Koc: 4.100 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 = 0.257 (BCF = 1.805) log Kow used: 2.09 (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: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 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 6.48e-007 0.934 1000 Water 21.3 1.44e+003 1000 Soil 78.6 2.88e+003 1000 Sediment 0.0941 1.3e+004 0 Persistence Time: 1.98e+003 hr
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