- 1 of 1 defined stereocentres
2-{2-[(2R)-2-Methyl-1-pyrrolidinyl]ethyl}-5-(3-pyridinyl)-1H-indole
n1cccc(c1)c2cc3cc(nc3cc2)CCN4[C@@H](CCC4)C
InChI=1S/C20H23N3/c1-15-4-3-10-23(15)11-8-19-13-18-12-16(6-7-20(18)22-19)17-5-2-9-21-14-17/h2,5-7,9,12-15,22H,3-4,8,10-11H2,1H3/t15-/m1/s1
FGSJWBXCXXXRLH-OAHLLOKOSA-N
CSID:9384008, http://www.chemspider.com/Chemical-Structure.9384008.html (accessed 05:11, Mar 29, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.85 (Adapted Stein & Brown method) Melting Pt (deg C): 199.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-009 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 65.31 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70.382 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.67E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.249E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -11.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2970 Biowin2 (Non-Linear Model) : 0.0098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9804 (months ) Biowin4 (Primary Survey Model) : 3.0318 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1833 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8571 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): 1.87E-005 Pa (1.4E-007 mm Hg) Log Koa (Koawin est ): 15.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.161 Octanol/air (Koa) model: 581 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.853 Mackay model : 0.928 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 301.4920 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.543 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.801E+006 Log Koc: 6.255 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 = 2.231 (BCF = 170.1) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 6.67E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.534E+010 hours (6.392E+008 days) Half-Life from Model Lake : 1.674E+011 hours (6.973E+009 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 2.94e-006 0.852 1000 Water 8.73 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.64 1.3e+004 0 Persistence Time: 2.89e+003 hr
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