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2-[4-(4-Chlorobenzyl)-1-piperazinyl]-N-{[1-(4-morpholinyl)cyclohexyl]methyl}acetamide
c1cc(ccc1CN2CCN(CC2)CC(=O)NCC3(CCCCC3)N4CCOCC4)Cl
InChI=1S/C24H37ClN4O2/c25-22-6-4-21(5-7-22)18-27-10-12-28(13-11-27)19-23(30)26-20-24(8-2-1-3-9-24)29-14-16-31-17-15-29/h4-7H,1-3,8-20H2,(H,26,30)
ZZZULWZPGTUTHJ-UHFFFAOYSA-N
CSID:10932508, http://www.chemspider.com/Chemical-Structure.10932508.html (accessed 10:00, Jun 11, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.82 (Adapted Stein & Brown method) Melting Pt (deg C): 250.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.67E-013 (Modified Grain method) Subcooled liquid VP: 2.19E-010 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): 33.34 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6451e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.359E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -17.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5856 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9608 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2128 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3439 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -5.8474 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): 2.92E-008 Pa (2.19E-010 mm Hg) Log Koa (Koawin est ): 19.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 103 Octanol/air (Koa) model: 1.51E+007 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 = 349.7025 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.022 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 : 4.485E+004 Log Koc: 4.652 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 = 0.793 (BCF = 6.214) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 3.46E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.586E+016 hours (1.494E+015 days) Half-Life from Model Lake : 3.912E+017 hours (1.63E+016 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 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 1.13e-009 0.734 1000 Water 25 4.32e+003 1000 Soil 74.9 8.64e+003 1000 Sediment 0.0946 3.89e+004 0 Persistence Time: 2.85e+003 hr
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