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2-{4-[2-(4-Methoxyphenoxy)ethyl]-1-piperazinyl}-N-[4-(1-piperidinyl)phenyl]propanamide
CC(C(=O)Nc1ccc(cc1)N2CCCCC2)N3CCN(CC3)CCOc4ccc(cc4)OC
InChI=1S/C27H38N4O3/c1-22(27(32)28-23-6-8-24(9-7-23)31-14-4-3-5-15-31)30-18-16-29(17-19-30)20-21-34-26-12-10-25(33-2)11-13-26/h6-13,22H,3-5,14-21H2,1-2H3,(H,28,32)
LNTAUYOHAKHLOK-UHFFFAOYSA-N
CSID:10934999, http://www.chemspider.com/Chemical-Structure.10934999.html (accessed 21:33, Jul 7, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.79 (Adapted Stein & Brown method) Melting Pt (deg C): 266.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.35E-014 (Modified Grain method) Subcooled liquid VP: 2.85E-011 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): 0.3986 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.385 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.781E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -17.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3836 Biowin2 (Non-Linear Model) : 0.0432 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2331 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6702 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1212 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.7169 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): 3.8E-009 Pa (2.85E-011 mm Hg) Log Koa (Koawin est ): 21.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 789 Octanol/air (Koa) model: 5.26E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 347.9109 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.135 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.905E+005 Log Koc: 5.592 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 = 2.426 (BCF = 266.9) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 1.31E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.654E+015 hours (4.023E+014 days) Half-Life from Model Lake : 1.053E+017 hours (4.388E+015 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 1.26e-008 0.738 1000 Water 3.99 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 2.01 3.89e+004 0 Persistence Time: 8.17e+003 hr
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