N-[2-(4-Benzoyl-1-piperazinyl)phenyl]-3-methylbutanamide
CC(C)CC(=O)Nc1ccccc1N2CCN(CC2)C(=O)c3ccccc3
InChI=1S/C22H27N3O2/c1-17(2)16-21(26)23-19-10-6-7-11-20(19)24-12-14-25(15-13-24)22(27)18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3,(H,23,26)
PEZIEDMHARXJOB-UHFFFAOYSA-N
CSID:1082101, http://www.chemspider.com/Chemical-Structure.1082101.html (accessed 16:48, Dec 1, 2023)
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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.68 (Adapted Stein & Brown method) Melting Pt (deg C): 237.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.37E-012 (Modified Grain method) Subcooled liquid VP: 1.24E-009 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): 15.05 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.5918 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.09E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.035E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -11.898 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9167 Biowin2 (Non-Linear Model) : 0.9415 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0503 (months ) Biowin4 (Primary Survey Model) : 3.4482 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0543 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7943 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): 1.65E-007 Pa (1.24E-009 mm Hg) Log Koa (Koawin est ): 14.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.1 Octanol/air (Koa) model: 173 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.9935 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.965 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.874E+004 Log Koc: 4.273 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 = 1.573 (BCF = 37.39) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 3.09E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.622E+010 hours (1.509E+009 days) Half-Life from Model Lake : 3.952E+011 hours (1.647E+010 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 0.000178 1.93 1000 Water 11 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.244 1.3e+004 0 Persistence Time: 2.65e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight