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5-Chloro-3-[4-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)butyl]-1H-indole
C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)Cl
InChI=1S/C23H25ClN2/c24-21-9-10-23-22(16-21)20(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2
WWBXRAAWXACMHT-UHFFFAOYSA-N
CSID:8516437, http://www.chemspider.com/Chemical-Structure.8516437.html (accessed 02:25, Apr 25, 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) = 6.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.18 (Adapted Stein & Brown method) Melting Pt (deg C): 212.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-010 (Modified Grain method) Subcooled liquid VP: 2.88E-008 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): 0.07442 log Kow used: 6.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016676 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.897E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.84 (KowWin est) Log Kaw used: -8.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.696 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3689 Biowin2 (Non-Linear Model) : 0.0174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8785 (months ) Biowin4 (Primary Survey Model) : 2.8043 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2203 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7591 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): 3.84E-006 Pa (2.88E-008 mm Hg) Log Koa (Koawin est ): 15.696 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.781 Octanol/air (Koa) model: 1.22E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 311.3453 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.735 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): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.13E+007 Log Koc: 7.053 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 = 4.564 (BCF = 3.661e+004) log Kow used: 6.84 (estimated) Volatilization from Water: Henry LC: 3.41E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.28E+007 hours (1.367E+006 days) Half-Life from Model Lake : 3.578E+008 hours (1.491E+007 days) Removal In Wastewater Treatment: Total removal: 93.76 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 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 0.0014 0.225 1000 Water 1.53 1.44e+003 1000 Soil 36.1 2.88e+003 1000 Sediment 62.3 1.3e+004 0 Persistence Time: 5.04e+003 hr
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