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2-[4-(3-Chlorophenyl)-1-piperazinyl]-N-cyclohexyl-N-methylacetamide
CN(C1CCCCC1)C(=O)CN2CCN(CC2)c3cccc(c3)Cl
InChI=1S/C19H28ClN3O/c1-21(17-7-3-2-4-8-17)19(24)15-22-10-12-23(13-11-22)18-9-5-6-16(20)14-18/h5-6,9,14,17H,2-4,7-8,10-13,15H2,1H3
BUARSMDBPFXAFG-UHFFFAOYSA-N
CSID:1193278, http://www.chemspider.com/Chemical-Structure.1193278.html (accessed 01:17, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.58 (Adapted Stein & Brown method) Melting Pt (deg C): 190.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.82E-009 (Modified Grain method) Subcooled liquid VP: 4.24E-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): 3.876 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3010.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.89E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.289E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -10.699 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1982 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6555 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8070 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0930 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7597 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): 5.65E-005 Pa (4.24E-007 mm Hg) Log Koa (Koawin est ): 14.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0531 Octanol/air (Koa) model: 69 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.657 Mackay model : 0.809 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 253.0028 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.507 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.733 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4492 Log Koc: 3.652 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 = 2.189 (BCF = 154.5) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 4.89E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.24E+009 hours (9.332E+007 days) Half-Life from Model Lake : 2.443E+010 hours (1.018E+009 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 3.09e-006 1.01 1000 Water 4.35 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.949 3.89e+004 0 Persistence Time: 7.88e+003 hr
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