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N-(4-{3-[4-(3-Chloro-4-methylphenyl)-1-piperazinyl]-2-hydroxypropoxy}phenyl)acetamide
Cc1ccc(cc1Cl)N2CCN(CC2)CC(COc3ccc(cc3)NC(=O)C)O
InChI=1S/C22H28ClN3O3/c1-16-3-6-19(13-22(16)23)26-11-9-25(10-12-26)14-20(28)15-29-21-7-4-18(5-8-21)24-17(2)27/h3-8,13,20,28H,9-12,14-15H2,1-2H3,(H,24,27)
LRCCOUAEYZWLSU-UHFFFAOYSA-N
CSID:2234718, http://www.chemspider.com/Chemical-Structure.2234718.html (accessed 06:31, Jun 1, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.03 (Adapted Stein & Brown method) Melting Pt (deg C): 250.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-015 (Modified Grain method) Subcooled liquid VP: 5.4E-013 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): 10.85 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 262.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.49E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.529E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -18.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.316 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5111 Biowin2 (Non-Linear Model) : 0.0599 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5322 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8469 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0147 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6863 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): 7.2E-011 Pa (5.4E-013 mm Hg) Log Koa (Koawin est ): 21.316 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.17E+004 Octanol/air (Koa) model: 5.08E+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 = 274.7082 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.034 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 : 4402 Log Koc: 3.644 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 = 0.759 (BCF = 5.744) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 6.49E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.844E+017 hours (7.684E+015 days) Half-Life from Model Lake : 2.012E+018 hours (8.383E+016 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 4.4e-008 0.935 1000 Water 9.05 4.32e+003 1000 Soil 90.8 8.64e+003 1000 Sediment 0.136 3.89e+004 0 Persistence Time: 5.62e+003 hr
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