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N-(4-Chloro-2-fluorophenyl)-2-[4-(2-methoxyphenyl)-1-piperazinyl]acetamide
COc1ccccc1N2CCN(CC2)CC(=O)Nc3ccc(cc3F)Cl
InChI=1S/C19H21ClFN3O2/c1-26-18-5-3-2-4-17(18)24-10-8-23(9-11-24)13-19(25)22-16-7-6-14(20)12-15(16)21/h2-7,12H,8-11,13H2,1H3,(H,22,25)
UZSCLDFSTGVQBC-UHFFFAOYSA-N
CSID:3984888, http://www.chemspider.com/Chemical-Structure.3984888.html (accessed 20:49, Apr 25, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.84 (Adapted Stein & Brown method) Melting Pt (deg C): 218.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-010 (Modified Grain method) Subcooled liquid VP: 1.38E-008 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): 17.55 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83.699 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.399E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -13.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.840 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4932 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1287 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8573 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0500 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3074 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): 1.84E-006 Pa (1.38E-008 mm Hg) Log Koa (Koawin est ): 15.840 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63 Octanol/air (Koa) model: 1.7E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 244.0750 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.526 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.825E+004 Log Koc: 4.451 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 = 1.444 (BCF = 27.83) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 2.13E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.343E+011 hours (2.226E+010 days) Half-Life from Model Lake : 5.829E+012 hours (2.429E+011 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 4.7e-007 1.05 1000 Water 8.64 4.32e+003 1000 Soil 91.2 8.64e+003 1000 Sediment 0.142 3.89e+004 0 Persistence Time: 5.76e+003 hr
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