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2-(4-Cyclohexylphenoxy)-N-[2-(4-isobutyryl-1-piperazinyl)phenyl]acetamide
CC(C)C(=O)N1CCN(CC1)c2ccccc2NC(=O)COc3ccc(cc3)C4CCCCC4
InChI=1S/C28H37N3O3/c1-21(2)28(33)31-18-16-30(17-19-31)26-11-7-6-10-25(26)29-27(32)20-34-24-14-12-23(13-15-24)22-8-4-3-5-9-22/h6-7,10-15,21-22H,3-5,8-9,16-20H2,1-2H3,(H,29,32)
UDTPKLWVQRFEBN-UHFFFAOYSA-N
CSID:2232346, http://www.chemspider.com/Chemical-Structure.2232346.html (accessed 02:32, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.51 (Adapted Stein & Brown method) Melting Pt (deg C): 277.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-014 (Modified Grain method) Subcooled liquid VP: 6.77E-012 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): 0.0138 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19297 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.22E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.863E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -12.530 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9284 Biowin2 (Non-Linear Model) : 0.9176 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6784 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3103 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0704 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4204 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): 9.03E-010 Pa (6.77E-012 mm Hg) Log Koa (Koawin est ): 18.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.32E+003 Octanol/air (Koa) model: 5.13E+005 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 = 165.1203 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.777 Hrs 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 : 7.271E+005 Log Koc: 5.862 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 = 3.761 (BCF = 5761) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 7.22E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.746E+011 hours (7.275E+009 days) Half-Life from Model Lake : 1.905E+012 hours (7.937E+010 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 0.00166 1.55 1000 Water 1.58 4.32e+003 1000 Soil 61.9 8.64e+003 1000 Sediment 36.5 3.89e+004 0 Persistence Time: 1.12e+004 hr
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