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3-[2-(4-Piperidinyl)ethyl]-1H-indole
c1ccc2c(c1)c(c[nH]2)CCC3CCNCC3
InChI=1S/C15H20N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,11-12,16-17H,5-10H2
SADQVAVFGNTEOD-UHFFFAOYSA-N
CSID:40643, http://www.chemspider.com/Chemical-Structure.40643.html (accessed 22:30, Apr 23, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.99 (Adapted Stein & Brown method) Melting Pt (deg C): 144.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-006 (Modified Grain method) Subcooled liquid VP: 1.82E-005 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): 157.8 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 110.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-010 atm-m3/mole Group Method: 7.92E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.113E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -7.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8473 Biowin2 (Non-Linear Model) : 0.8105 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6442 (weeks-months) Biowin4 (Primary Survey Model) : 3.4930 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1923 Biowin6 (MITI Non-Linear Model): 0.0673 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0002 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): 0.00243 Pa (1.82E-005 mm Hg) Log Koa (Koawin est ): 11.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00124 Octanol/air (Koa) model: 0.111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0427 Mackay model : 0.09 Octanol/air (Koa) model: 0.899 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 293.3661 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.251 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0664 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.225E+004 Log Koc: 4.859 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 = 2.277 (BCF = 189.4) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 7.92E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.117E+007 hours (4.654E+005 days) Half-Life from Model Lake : 1.219E+008 hours (5.078E+006 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.23 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 0.000597 0.875 1000 Water 11.2 900 1000 Soil 86.8 1.8e+003 1000 Sediment 1.95 8.1e+003 0 Persistence Time: 1.85e+003 hr
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