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N-[2-(1H-Indol-3-yl)ethyl]-1-pentanamine
CCCCCNCCc1c[nH]c2c1cccc2
InChI=1S/C15H22N2/c1-2-3-6-10-16-11-9-13-12-17-15-8-5-4-7-14(13)15/h4-5,7-8,12,16-17H,2-3,6,9-11H2,1H3
GSDILUUWSQHEDW-UHFFFAOYSA-N
Date of deprecation: 14:30, Nov 7, 2014 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.20 (Adapted Stein & Brown method) Melting Pt (deg C): 123.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.04E-006 (Modified Grain method) Subcooled liquid VP: 3.9E-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): 215.1 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.993 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.10E-010 atm-m3/mole Group Method: 5.73E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.693E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -7.429 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.129 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9548 Biowin2 (Non-Linear Model) : 0.9633 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9380 (weeks ) Biowin4 (Primary Survey Model) : 3.7592 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2930 Biowin6 (MITI Non-Linear Model): 0.1460 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1471 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): 0.0052 Pa (3.9E-005 mm Hg) Log Koa (Koawin est ): 11.129 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000577 Octanol/air (Koa) model: 0.033 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0204 Mackay model : 0.0441 Octanol/air (Koa) model: 0.725 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.6591 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.587 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0323 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.071E+004 Log Koc: 4.849 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 = 2.146 (BCF = 140) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 5.73E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.551E+006 hours (6.462E+004 days) Half-Life from Model Lake : 1.692E+007 hours (7.049E+005 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.00911 0.886 1000 Water 16.8 360 1000 Soil 82.1 720 1000 Sediment 1.13 3.24e+003 0 Persistence Time: 737 hr
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