Try beta.chemspider
1-(4-{4-[3-(2,6-Dichlorophenoxy)-2-hydroxypropyl]-1-piperazinyl}phenyl)ethanone
CC(=O)c1ccc(cc1)N2CCN(CC2)CC(COc3c(cccc3Cl)Cl)O
InChI=1S/C21H24Cl2N2O3/c1-15(26)16-5-7-17(8-6-16)25-11-9-24(10-12-25)13-18(27)14-28-21-19(22)3-2-4-20(21)23/h2-8,18,27H,9-14H2,1H3
RDSQGQABDFVACO-UHFFFAOYSA-N
CSID:3191180, http://www.chemspider.com/Chemical-Structure.3191180.html (accessed 21:40, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.55 (Adapted Stein & Brown method) Melting Pt (deg C): 219.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.17E-013 (Modified Grain method) Subcooled liquid VP: 6.24E-011 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): 27.31 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1053.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.93E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.054E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -15.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.958 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0681 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4202 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5146 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0455 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5408 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): 8.32E-009 Pa (6.24E-011 mm Hg) Log Koa (Koawin est ): 18.958 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 361 Octanol/air (Koa) model: 2.23E+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 = 272.3737 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.274 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 : 910.3 Log Koc: 2.959 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 = 0.436 (BCF = 2.729) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 6.93E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.738E+014 hours (7.243E+012 days) Half-Life from Model Lake : 1.896E+015 hours (7.901E+013 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 2.62e-007 0.942 1000 Water 5.04 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.427 3.89e+004 0 Persistence Time: 7.44e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight