Try beta.chemspider
(4-{[2-(3,5-Dihydro-2H-furo[2,3-f]indol-2-yl)-2-hydroxyethyl]amino}-1-piperidinyl)oxidanyl
c1c[nH]c2c1cc3c(c2)CC(O3)C(CNC4CCN(CC4)[O])O
InChI=1S/C17H22N3O3/c21-15(10-19-13-2-5-20(22)6-3-13)17-9-12-7-14-11(1-4-18-14)8-16(12)23-17/h1,4,7-8,13,15,17-19,21H,2-3,5-6,9-10H2
WDGYJMWGSXMOSE-UHFFFAOYSA-N
CSID:8578917, http://www.chemspider.com/Chemical-Structure.8578917.html (accessed 22:09, Apr 28, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.08 (Adapted Stein & Brown method) Melting Pt (deg C): 235.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.94E-015 (Modified Grain method) Subcooled liquid VP: 1.5E-012 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): 1.897e+004 log Kow used: 0.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.198e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.748E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.84 (KowWin est) Log Kaw used: -20.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.990 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0956 Biowin2 (Non-Linear Model) : 0.9722 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5492 (weeks-months) Biowin4 (Primary Survey Model) : 3.5711 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2373 Biowin6 (MITI Non-Linear Model): 0.0384 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2796 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): 2E-010 Pa (1.5E-012 mm Hg) Log Koa (Koawin est ): 20.990 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.5E+004 Octanol/air (Koa) model: 2.4E+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 = 413.7801 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.612 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 : 8172 Log Koc: 3.912 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 = 0.500 (BCF = 3.162) log Kow used: 0.84 (estimated) Volatilization from Water: Henry LC: 1.73E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.029E+018 hours (2.512E+017 days) Half-Life from Model Lake : 6.577E+019 hours (2.741E+018 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 2.12e-009 0.62 1000 Water 42.2 900 1000 Soil 57.7 1.8e+003 1000 Sediment 0.0866 8.1e+003 0 Persistence Time: 1.03e+003 hr
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