Try beta.chemspider
4-[4-(2-Naphthylmethyl)-1-piperazinyl]-1H-indole
c1ccc2cc(ccc2c1)CN3CCN(CC3)c4cccc5c4cc[nH]5
InChI=1S/C23H23N3/c1-2-5-20-16-18(8-9-19(20)4-1)17-25-12-14-26(15-13-25)23-7-3-6-22-21(23)10-11-24-22/h1-11,16,24H,12-15,17H2
BPOFOALTXXGQMG-UHFFFAOYSA-N
CSID:2011495, http://www.chemspider.com/Chemical-Structure.2011495.html (accessed 14:54, Apr 26, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.01 (Adapted Stein & Brown method) Melting Pt (deg C): 221.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.7E-011 (Modified Grain method) Subcooled liquid VP: 9.59E-009 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): 0.5332 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6171 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.488E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -11.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.581 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1745 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9350 (months ) Biowin4 (Primary Survey Model) : 2.7791 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3515 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9462 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): 1.28E-006 Pa (9.59E-009 mm Hg) Log Koa (Koawin est ): 16.581 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.35 Octanol/air (Koa) model: 9.35E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 317.4223 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.261 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.968E+006 Log Koc: 6.843 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 = 2.920 (BCF = 831.3) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 3.22E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.36E+010 hours (1.4E+009 days) Half-Life from Model Lake : 3.665E+011 hours (1.527E+010 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 1.85e-005 0.809 1000 Water 7.18 1.44e+003 1000 Soil 81.6 2.88e+003 1000 Sediment 11.2 1.3e+004 0 Persistence Time: 3.21e+003 hr
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