Try beta.chemspider
2-(1-{[4-(4-Chlorophenyl)-1-piperazinyl]acetyl}-3-oxo-2-piperazinyl)-N-phenylacetamide
c1ccc(cc1)NC(=O)CC2C(=O)NCCN2C(=O)CN3CCN(CC3)c4ccc(cc4)Cl
InChI=1S/C24H28ClN5O3/c25-18-6-8-20(9-7-18)29-14-12-28(13-15-29)17-23(32)30-11-10-26-24(33)21(30)16-22(31)27-19-4-2-1-3-5-19/h1-9,21H,10-17H2,(H,26,33)(H,27,31)
BGMXTAFXDDNSTA-UHFFFAOYSA-N
CSID:17587247, http://www.chemspider.com/Chemical-Structure.17587247.html (accessed 07:46, May 13, 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) = 0.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 724.50 (Adapted Stein & Brown method) Melting Pt (deg C): 317.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-017 (Modified Grain method) Subcooled liquid VP: 3.67E-014 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): 395.7 log Kow used: 0.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19664 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.922E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.53 (KowWin est) Log Kaw used: -20.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6894 Biowin2 (Non-Linear Model) : 0.4370 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3038 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0495 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1660 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.6889 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): 4.89E-012 Pa (3.67E-014 mm Hg) Log Koa (Koawin est ): 20.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.13E+005 Octanol/air (Koa) model: 1.46E+008 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 = 226.3748 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.567 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 : 5.409E+005 Log Koc: 5.733 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 = 0.500 (BCF = 3.162) log Kow used: 0.53 (estimated) Volatilization from Water: Henry LC: 1.39E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.131E+018 hours (3.805E+017 days) Half-Life from Model Lake : 9.962E+019 hours (4.151E+018 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 7.43e-008 1.13 1000 Water 51.4 4.32e+003 1000 Soil 48.5 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.57e+003 hr
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