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2-(4-{2-[(4-Chlorophenyl)amino]-2-oxoethyl}-1-piperazinyl)-N-[4-(diethylamino)phenyl]acetamide
CCN(CC)c1ccc(cc1)NC(=O)CN2CCN(CC2)CC(=O)Nc3ccc(cc3)Cl
InChI=1S/C24H32ClN5O2/c1-3-30(4-2)22-11-9-21(10-12-22)27-24(32)18-29-15-13-28(14-16-29)17-23(31)26-20-7-5-19(25)6-8-20/h5-12H,3-4,13-18H2,1-2H3,(H,26,31)(H,27,32)
FISVCMTYQIRRRV-UHFFFAOYSA-N
CSID:13163402, http://www.chemspider.com/Chemical-Structure.13163402.html (accessed 07:24, Apr 24, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.99 (Adapted Stein & Brown method) Melting Pt (deg C): 291.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-015 (Modified Grain method) Subcooled liquid VP: 1.19E-012 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): 5.804 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.594 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.75E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.371E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -16.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.159 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1516 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1076 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5685 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3024 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -5.2252 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): 1.59E-010 Pa (1.19E-012 mm Hg) Log Koa (Koawin est ): 19.159 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+004 Octanol/air (Koa) model: 3.54E+006 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 = 285.7631 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.949 Min 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 : 2.826E+005 Log Koc: 5.451 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 = 1.427 (BCF = 26.72) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 9.75E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.285E+015 hours (5.355E+013 days) Half-Life from Model Lake : 1.402E+016 hours (5.841E+014 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 3.72e-006 0.898 1000 Water 8.84 4.32e+003 1000 Soil 91 8.64e+003 1000 Sediment 0.139 3.89e+004 0 Persistence Time: 5.69e+003 hr
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