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N-[2-(4-Isobutyryl-1-piperazinyl)phenyl]butanamide
CCCC(=O)Nc1ccccc1N2CCN(CC2)C(=O)C(C)C
InChI=1S/C18H27N3O2/c1-4-7-17(22)19-15-8-5-6-9-16(15)20-10-12-21(13-11-20)18(23)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H,19,22)
KGFIAZUOCXTPNH-UHFFFAOYSA-N
CSID:568605, http://www.chemspider.com/Chemical-Structure.568605.html (accessed 07:07, Jun 17, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.73 (Adapted Stein & Brown method) Melting Pt (deg C): 208.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.99E-010 (Modified Grain method) Subcooled liquid VP: 4.44E-008 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): 121 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 468.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.722E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -11.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8115 Biowin2 (Non-Linear Model) : 0.8403 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1345 (months ) Biowin4 (Primary Survey Model) : 3.5126 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0974 Biowin6 (MITI Non-Linear Model): 0.0304 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5889 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): 5.92E-006 Pa (4.44E-008 mm Hg) Log Koa (Koawin est ): 13.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.507 Octanol/air (Koa) model: 4.92 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.948 Mackay model : 0.976 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.6412 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.990 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3881 Log Koc: 3.589 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 = 1.017 (BCF = 10.39) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 2.07E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.039E+009 hours (2.1E+008 days) Half-Life from Model Lake : 5.497E+010 hours (2.291E+009 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 3.79e-005 1.98 1000 Water 18.6 1.44e+003 1000 Soil 81.3 2.88e+003 1000 Sediment 0.101 1.3e+004 0 Persistence Time: 2.12e+003 hr
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