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- 4 of 4 defined stereocentres
N-[2-(Dimethylamino)ethyl]-21-methoxyibogamine-18-carboxamide
O=C(NCCN(C)C)[C@@]43c2nc1ccccc1c2CCN5[C@H]3[C@H](C[C@H](C4)C5)CCOC
InChI=1S/C25H36N4O2/c1-28(2)12-10-26-24(30)25-15-17-14-18(9-13-31-3)23(25)29(16-17)11-8-20-19-6-4-5-7-21(19)27-22(20)25/h4-7,17-18,23,27H,8-16H2,1-3H3,(H,26,30)/t17-,18+,23+,25-/m1/s1
INQNJWGNHNUYPS-GMMXXOHYSA-N
CSID:9201449, http://www.chemspider.com/Chemical-Structure.9201449.html (accessed 14:37, Jun 14, 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) = 1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.18 (Adapted Stein & Brown method) Melting Pt (deg C): 257.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-013 (Modified Grain method) Subcooled liquid VP: 8.74E-011 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): 115.6 log Kow used: 1.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1168.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.56E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.203E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.49 (KowWin est) Log Kaw used: -19.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.946 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1316 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4014 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6329 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2327 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4729 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): 1.17E-008 Pa (8.74E-011 mm Hg) Log Koa (Koawin est ): 20.946 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 257 Octanol/air (Koa) model: 2.17E+008 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 = 429.4600 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.932 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 : 4.742E+005 Log Koc: 5.676 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.445 (BCF = 2.787) log Kow used: 1.49 (estimated) Volatilization from Water: Henry LC: 8.56E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.409E+018 hours (5.872E+016 days) Half-Life from Model Lake : 1.537E+019 hours (6.406E+017 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 1.02e-010 0.598 1000 Water 37.6 4.32e+003 1000 Soil 62.3 8.64e+003 1000 Sediment 0.0977 3.89e+004 0 Persistence Time: 2.06e+003 hr
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