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- 4 of 4 defined stereocentres
2-Methoxyethyl 21-methoxyibogamine-18-carboxylate
O=C(OCCOC)[C@@]43c2nc1ccccc1c2CCN5[C@H]3[C@H](C[C@H](C4)C5)CCOC
InChI=1S/C24H32N2O4/c1-28-10-8-17-13-16-14-24(23(27)30-12-11-29-2)21-19(7-9-26(15-16)22(17)24)18-5-3-4-6-20(18)25-21/h3-6,16-17,22,25H,7-15H2,1-2H3/t16-,17+,22+,24-/m1/s1
OLFXZBDPKBSIPG-JIQZGXBJSA-N
CSID:9212214, http://www.chemspider.com/Chemical-Structure.9212214.html (accessed 11:43, Apr 24, 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.28 (Adapted Stein & Brown method) Melting Pt (deg C): 220.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.71E-011 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 161.7 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.413 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 : 1.44E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.924E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -14.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.810 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3039 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8686 (months ) Biowin4 (Primary Survey Model) : 2.9521 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1062 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8360 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): 1.41E-006 Pa (1.06E-008 mm Hg) Log Koa (Koawin est ): 16.810 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12 Octanol/air (Koa) model: 1.58E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 287.3927 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.796 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.665E+004 Log Koc: 4.222 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.838E-004 L/mol-sec Kb Half-Life at pH 8: 37.618 years Kb Half-Life at pH 7: 376.177 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.290 (BCF = 19.51) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 1.44E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.258E+012 hours (3.441E+011 days) Half-Life from Model Lake : 9.009E+013 hours (3.754E+012 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 9.88e-008 0.893 1000 Water 13.8 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 0.138 1.3e+004 0 Persistence Time: 2.43e+003 hr
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