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N-Cycloheptyl-N'-[2-(4-methoxyphenyl)-2-(4-methyl-1-piperazinyl)ethyl]ethanediamide
CN1CCN(CC1)C(CNC(=O)C(=O)NC2CCCCCC2)c3ccc(cc3)OC
InChI=1S/C23H36N4O3/c1-26-13-15-27(16-14-26)21(18-9-11-20(30-2)12-10-18)17-24-22(28)23(29)25-19-7-5-3-4-6-8-19/h9-12,19,21H,3-8,13-17H2,1-2H3,(H,24,28)(H,25,29)
YOIJCSAJTDFNFL-UHFFFAOYSA-N
CSID:18439512, http://www.chemspider.com/Chemical-Structure.18439512.html (accessed 00:21, May 22, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.17 (Adapted Stein & Brown method) Melting Pt (deg C): 270.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-014 (Modified Grain method) Subcooled liquid VP: 1.82E-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): 29.41 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.5067e+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 : 1.69E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.858E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -17.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6909 Biowin2 (Non-Linear Model) : 0.5692 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6025 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1587 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0347 Biowin6 (MITI Non-Linear Model): 0.0096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.9138 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): 2.43E-009 Pa (1.82E-011 mm Hg) Log Koa (Koawin est ): 19.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+003 Octanol/air (Koa) model: 6.18E+006 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 = 261.1216 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.492 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 : 4287 Log Koc: 3.632 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 = 1.026 (BCF = 10.62) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 1.69E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.071E+015 hours (2.946E+014 days) Half-Life from Model Lake : 7.714E+016 hours (3.214E+015 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 5.67e-008 0.983 1000 Water 17.3 4.32e+003 1000 Soil 82.6 8.64e+003 1000 Sediment 0.0984 3.89e+004 0 Persistence Time: 3.75e+003 hr
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