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1-[4-(4-Chlorobenzyl)-1-piperazinyl]-3-[2-(4-ethylphenoxy)ethoxy]-2-propanol
CCc1ccc(cc1)OCCOCC(CN2CCN(CC2)Cc3ccc(cc3)Cl)O
InChI=1S/C24H33ClN2O3/c1-2-20-5-9-24(10-6-20)30-16-15-29-19-23(28)18-27-13-11-26(12-14-27)17-21-3-7-22(25)8-4-21/h3-10,23,28H,2,11-19H2,1H3
HUMOBQPLLCZOHC-UHFFFAOYSA-N
CSID:3916825, http://www.chemspider.com/Chemical-Structure.3916825.html (accessed 04:17, 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.06 (Adapted Stein & Brown method) Melting Pt (deg C): 222.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-013 (Modified Grain method) Subcooled liquid VP: 4.23E-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): 23.08 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 346.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.03E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.047E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -15.783 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.213 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0536 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5444 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6100 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2010 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1765 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): 5.64E-009 Pa (4.23E-011 mm Hg) Log Koa (Koawin est ): 19.213 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 532 Octanol/air (Koa) model: 4.01E+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 = 254.5134 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 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 : 1.676E+004 Log Koc: 4.224 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 = 1.287 (BCF = 19.38) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 4.03E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.023E+014 hours (1.26E+013 days) Half-Life from Model Lake : 3.298E+015 hours (1.374E+014 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 2.27e-007 1.01 1000 Water 4.98 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.446 3.89e+004 0 Persistence Time: 7.47e+003 hr
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