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1-[4-(4-Ethylphenyl)-1-piperazinyl]-3-(2-naphthyloxy)-2-propanol
CCc1ccc(cc1)N2CCN(CC2)CC(COc3ccc4ccccc4c3)O
InChI=1S/C25H30N2O2/c1-2-20-7-10-23(11-8-20)27-15-13-26(14-16-27)18-24(28)19-29-25-12-9-21-5-3-4-6-22(21)17-25/h3-12,17,24,28H,2,13-16,18-19H2,1H3
WPKAUJVDDQCJSU-UHFFFAOYSA-N
CSID:2223639, http://www.chemspider.com/Chemical-Structure.2223639.html (accessed 12:48, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.39 (Adapted Stein & Brown method) Melting Pt (deg C): 224.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-013 (Modified Grain method) Subcooled liquid VP: 2.89E-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): 3.777 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.083 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.92E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.843E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -13.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4964 Biowin2 (Non-Linear Model) : 0.0457 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8536 (months ) Biowin4 (Primary Survey Model) : 2.8463 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1008 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8479 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): 3.85E-009 Pa (2.89E-011 mm Hg) Log Koa (Koawin est ): 18.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 779 Octanol/air (Koa) model: 2.77E+005 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 = 516.4919 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.910 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 : 4.145E+004 Log Koc: 4.618 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 = 2.234 (BCF = 171.6) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 9.92E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.166E+012 hours (4.86E+010 days) Half-Life from Model Lake : 1.272E+013 hours (5.302E+011 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 0.00019 0.497 1000 Water 7.34 1.44e+003 1000 Soil 82.2 2.88e+003 1000 Sediment 10.5 1.3e+004 0 Persistence Time: 3.16e+003 hr
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