5-(Benzyloxy)-1H-indole
c1ccc(cc1)COc2ccc3c(c2)cc[nH]3
InChI=1S/C15H13NO/c1-2-4-12(5-3-1)11-17-14-6-7-15-13(10-14)8-9-16-15/h1-10,16H,11H2
JCQLPDZCNSVBMS-UHFFFAOYSA-N
CSID:13959, http://www.chemspider.com/Chemical-Structure.13959.html (accessed 08:52, Sep 28, 2023)
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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.10 (Adapted Stein & Brown method) Melting Pt (deg C): 131.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-006 (Modified Grain method) MP (exp database): 100-104 deg C Subcooled liquid VP: 2.97E-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): 17.26 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8495 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.23E-009 atm-m3/mole Group Method: 2.08E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.430E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -6.762 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.602 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9012 Biowin2 (Non-Linear Model) : 0.9799 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6696 (weeks-months) Biowin4 (Primary Survey Model) : 3.6076 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2696 Biowin6 (MITI Non-Linear Model): 0.1794 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2706 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): 0.00396 Pa (2.97E-005 mm Hg) Log Koa (Koawin est ): 10.602 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000758 Octanol/air (Koa) model: 0.00982 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0266 Mackay model : 0.0571 Octanol/air (Koa) model: 0.44 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.5425 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0419 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.852E+004 Log Koc: 4.455 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 = 2.259 (BCF = 181.8) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 2.08E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.206E+004 hours (1753 days) Half-Life from Model Lake : 4.59E+005 hours (1.912E+004 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 0.0394 1.22 1000 Water 15.8 900 1000 Soil 81.6 1.8e+003 1000 Sediment 2.56 8.1e+003 0 Persistence Time: 1.21e+003 hr
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