N-{2-[(4-Methyl-1-piperazinyl)carbonyl]phenyl}-4-(2-methyl-2-propanyl)benzamide
CC(C)(C)c1ccc(cc1)C(=O)Nc2ccccc2C(=O)N3CCN(CC3)C
InChI=1S/C23H29N3O2/c1-23(2,3)18-11-9-17(10-12-18)21(27)24-20-8-6-5-7-19(20)22(28)26-15-13-25(4)14-16-26/h5-12H,13-16H2,1-4H3,(H,24,27)
JIKBKBPMHYDDFC-UHFFFAOYSA-N
CSID:4125098, http://www.chemspider.com/Chemical-Structure.4125098.html (accessed 00:53, Apr 19, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.68 (Adapted Stein & Brown method) Melting Pt (deg C): 240.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-012 (Modified Grain method) Subcooled liquid VP: 8.21E-010 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): 3.816 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.716 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.025E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -12.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5980 Biowin2 (Non-Linear Model) : 0.2801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7852 (months ) Biowin4 (Primary Survey Model) : 3.2696 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0346 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2705 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): 1.09E-007 Pa (8.21E-010 mm Hg) Log Koa (Koawin est ): 16.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.4 Octanol/air (Koa) model: 7.4E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.7898 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.997 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 : 7451 Log Koc: 3.872 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 = 2.033 (BCF = 107.8) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 2.88E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.96E+011 hours (1.65E+010 days) Half-Life from Model Lake : 4.32E+012 hours (1.8E+011 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 2.4e-005 1.99 1000 Water 9.11 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.89 1.3e+004 0 Persistence Time: 2.84e+003 hr
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