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N-[4-(4-Butyryl-1-piperazinyl)phenyl]-4-propoxybenzamide
CCCC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)c3ccc(cc3)OCCC
InChI=1S/C24H31N3O3/c1-3-5-23(28)27-16-14-26(15-17-27)21-10-8-20(9-11-21)25-24(29)19-6-12-22(13-7-19)30-18-4-2/h6-13H,3-5,14-18H2,1-2H3,(H,25,29)
ZKYALCZGDFQRQD-UHFFFAOYSA-N
CSID:2244444, http://www.chemspider.com/Chemical-Structure.2244444.html (accessed 15:29, May 11, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.93 (Adapted Stein & Brown method) Melting Pt (deg C): 256.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-013 (Modified Grain method) Subcooled liquid VP: 1E-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): 1.058 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.60224 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.497E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -13.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8995 Biowin2 (Non-Linear Model) : 0.9309 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8728 (months ) Biowin4 (Primary Survey Model) : 3.4569 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2006 Biowin6 (MITI Non-Linear Model): 0.0330 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4952 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): 1.33E-008 Pa (1E-010 mm Hg) Log Koa (Koawin est ): 16.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 225 Octanol/air (Koa) model: 2.37E+004 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 = 157.1723 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.817 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 : 2.876E+004 Log Koc: 4.459 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 = 2.368 (BCF = 233.2) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 2.42E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.896E+011 hours (2.04E+010 days) Half-Life from Model Lake : 5.341E+012 hours (2.225E+011 days) Removal In Wastewater Treatment: Total removal: 29.16 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.84 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 0.000175 1.63 1000 Water 8.53 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.44 1.3e+004 0 Persistence Time: 2.91e+003 hr
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