- 2 of 3 defined stereocentres
Methyl (5beta,18beta)-3,4-didehydroibogamine-18-carboxylate
CCC1=CC2C[C@]3([C@@H]1N(C2)CCc4c3[nH]c5c4cccc5)C(=O)OC
InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13?,19-,21+/m1/s1
CMKFQVZJOWHHDV-QYWJTTNJSA-N
CSID:4474978, http://www.chemspider.com/Chemical-Structure.4474978.html (accessed 16:21, Jun 6, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.25 (Adapted Stein & Brown method) Melting Pt (deg C): 194.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.27E-009 (Modified Grain method) Subcooled liquid VP: 2.58E-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): 72.28 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9711 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 : 8.24E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.615E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -10.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.013 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4270 Biowin2 (Non-Linear Model) : 0.2577 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0541 (months ) Biowin4 (Primary Survey Model) : 3.0813 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1554 Biowin6 (MITI Non-Linear Model): 0.0203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3925 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): 3.44E-005 Pa (2.58E-007 mm Hg) Log Koa (Koawin est ): 14.013 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0872 Octanol/air (Koa) model: 25.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.759 Mackay model : 0.875 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 343.2755 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.434 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.636E+005 Log Koc: 5.421 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 = 2.025 (BCF = 106) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 8.24E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.303E+009 hours (5.43E+007 days) Half-Life from Model Lake : 1.422E+010 hours (5.924E+008 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 2.15e-005 0.345 1000 Water 9.14 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.87 1.3e+004 0 Persistence Time: 2.83e+003 hr
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