Try beta.chemspider
3-{[4-(2,6-Dichlorophenyl)-1-piperidinyl]methyl}-1H-indole
Clc1cccc(Cl)c1C4CCN(Cc2cnc3ccccc23)CC4
InChI=1S/C20H20Cl2N2/c21-17-5-3-6-18(22)20(17)14-8-10-24(11-9-14)13-15-12-23-19-7-2-1-4-16(15)19/h1-7,12,14,23H,8-11,13H2
YPICVTZBXDBMBE-UHFFFAOYSA-N
CSID:9408727, http://www.chemspider.com/Chemical-Structure.9408727.html (accessed 00:30, Jul 6, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.18 (Adapted Stein & Brown method) Melting Pt (deg C): 202.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-009 (Modified Grain method) Subcooled liquid VP: 9.19E-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): 0.6998 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10101 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.174E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -9.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.782 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0611 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6623 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6421 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3501 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3755 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): 1.23E-005 Pa (9.19E-008 mm Hg) Log Koa (Koawin est ): 14.782 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.245 Octanol/air (Koa) model: 149 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.898 Mackay model : 0.951 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 302.9765 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.418 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.039E+006 Log Koc: 6.483 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 = 3.717 (BCF = 5211) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 2.22E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.999E+007 hours (2.083E+006 days) Half-Life from Model Lake : 5.454E+008 hours (2.272E+007 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 0.000327 0.847 1000 Water 1.59 4.32e+003 1000 Soil 64.5 8.64e+003 1000 Sediment 33.9 3.89e+004 0 Persistence Time: 1.17e+004 hr
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