Try beta.chemspider
3-(1,2,3,6-Tetrahydro-4-pyridinyl)-1H-indole
c1ccc2c(c1)c(c[nH]2)C3=CCNCC3
InChI=1S/C13H14N2/c1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h1-5,9,14-15H,6-8H2
CIRSPTXGPFAXRE-UHFFFAOYSA-N
CSID:2041754, http://www.chemspider.com/Chemical-Structure.2041754.html (accessed 00:07, May 10, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.68 (Adapted Stein & Brown method) Melting Pt (deg C): 135.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-006 (Modified Grain method) Subcooled liquid VP: 5.29E-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): 1851 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1540.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.821E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -8.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.143 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8070 Biowin2 (Non-Linear Model) : 0.7864 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7855 (weeks ) Biowin4 (Primary Survey Model) : 3.6050 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2620 Biowin6 (MITI Non-Linear Model): 0.1049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1027 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): 0.00705 Pa (5.29E-005 mm Hg) Log Koa (Koawin est ): 11.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000425 Octanol/air (Koa) model: 0.0341 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0151 Mackay model : 0.0329 Octanol/air (Koa) model: 0.732 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 315.2031 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.432 Min Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.024 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.168E+004 Log Koc: 4.336 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 = 1.455 (BCF = 28.53) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 1.11E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.427E+006 hours (3.095E+005 days) Half-Life from Model Lake : 8.102E+007 hours (3.376E+006 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 0.00185 0.225 1000 Water 18.1 360 1000 Soil 81.7 720 1000 Sediment 0.21 3.24e+003 0 Persistence Time: 728 hr
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