Try beta.chemspider
3-(1-Azocanylmethyl)-1H-indole
c1ccc2c(c1)c(c[nH]2)CN3CCCCCCC3
InChI=1S/C16H22N2/c1-2-6-10-18(11-7-3-1)13-14-12-17-16-9-5-4-8-15(14)16/h4-5,8-9,12,17H,1-3,6-7,10-11,13H2
KCXDIIFZTRAZDV-UHFFFAOYSA-N
CSID:53141, http://www.chemspider.com/Chemical-Structure.53141.html (accessed 18:55, May 16, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.33 (Adapted Stein & Brown method) Melting Pt (deg C): 138.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-006 (Modified Grain method) Subcooled liquid VP: 1.78E-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): 152.4 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.856 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.81E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.637E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -7.443 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4269 Biowin2 (Non-Linear Model) : 0.0656 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4088 (weeks-months) Biowin4 (Primary Survey Model) : 3.2101 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0297 Biowin6 (MITI Non-Linear Model): 0.0400 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5634 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): 0.00237 Pa (1.78E-005 mm Hg) Log Koa (Koawin est ): 11.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00126 Octanol/air (Koa) model: 0.043 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0437 Mackay model : 0.0918 Octanol/air (Koa) model: 0.775 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 303.1195 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.406 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0678 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.001E+005 Log Koc: 5.000 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 = 2.222 (BCF = 166.8) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 8.81E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.035E+006 hours (4.311E+004 days) Half-Life from Model Lake : 1.129E+007 hours (4.703E+005 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 0.00573 0.847 1000 Water 12.2 900 1000 Soil 86 1.8e+003 1000 Sediment 1.79 8.1e+003 0 Persistence Time: 1.68e+003 hr
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