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N-(4-Bromophenyl)-2-[4-(2-ethoxyphenyl)-1-piperazinyl]propanamide
CCOc1ccccc1N2CCN(CC2)C(C)C(=O)Nc3ccc(cc3)Br
InChI=1S/C21H26BrN3O2/c1-3-27-20-7-5-4-6-19(20)25-14-12-24(13-15-25)16(2)21(26)23-18-10-8-17(22)9-11-18/h4-11,16H,3,12-15H2,1-2H3,(H,23,26)
MGHMCQSQFHRBKH-UHFFFAOYSA-N
CSID:3422642, http://www.chemspider.com/Chemical-Structure.3422642.html (accessed 20:19, May 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.73 (Adapted Stein & Brown method) Melting Pt (deg C): 232.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-011 (Modified Grain method) Subcooled liquid VP: 2.24E-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): 0.4075 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.012 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.829E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -13.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.450 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3629 Biowin2 (Non-Linear Model) : 0.0132 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4858 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7770 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1110 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2460 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): 2.99E-007 Pa (2.24E-009 mm Hg) Log Koa (Koawin est ): 17.450 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10 Octanol/air (Koa) model: 6.92E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.3012 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.699 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.318E+004 Log Koc: 4.726 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 = 2.613 (BCF = 409.9) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 1.73E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.037E+011 hours (2.932E+010 days) Half-Life from Model Lake : 7.677E+012 hours (3.199E+011 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 1.72e-006 0.99 1000 Water 3.77 4.32e+003 1000 Soil 92.7 8.64e+003 1000 Sediment 3.51 3.89e+004 0 Persistence Time: 8.37e+003 hr
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