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1-(2-Methoxyphenyl)-4-[1-(3-pyridinylmethyl)-4-piperidinyl]piperazine
COc1ccccc1N2CCN(CC2)C3CCN(CC3)Cc4cccnc4
InChI=1S/C22H30N4O/c1-27-22-7-3-2-6-21(22)26-15-13-25(14-16-26)20-8-11-24(12-9-20)18-19-5-4-10-23-17-19/h2-7,10,17,20H,8-9,11-16,18H2,1H3
KQXCMHLGUGQIIO-UHFFFAOYSA-N
CSID:1117575, http://www.chemspider.com/Chemical-Structure.1117575.html (accessed 10:33, May 3, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.16 (Adapted Stein & Brown method) Melting Pt (deg C): 198.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-009 (Modified Grain method) Subcooled liquid VP: 1.55E-007 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): 7428 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63107 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.95E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.480E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -14.488 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0654 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3525 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5133 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2903 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3404 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): 2.07E-005 Pa (1.55E-007 mm Hg) Log Koa (Koawin est ): 16.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.145 Octanol/air (Koa) model: 2.33E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.84 Mackay model : 0.921 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 363.4322 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.190 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.88 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.986E+005 Log Koc: 5.298 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 = 1.220 (BCF = 16.58) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 7.95E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.41E+013 hours (5.875E+011 days) Half-Life from Model Lake : 1.538E+014 hours (6.409E+012 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 1.99e-009 0.706 1000 Water 12.4 4.32e+003 1000 Soil 87.5 8.64e+003 1000 Sediment 0.11 3.89e+004 0 Persistence Time: 4.67e+003 hr
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