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2-Hydroxy-N-{3-[3-(1-piperidinylmethyl)phenoxy]propyl}acetamide
c1cc(cc(c1)OCCCNC(=O)CO)CN2CCCCC2
InChI=1S/C17H26N2O3/c20-14-17(21)18-8-5-11-22-16-7-4-6-15(12-16)13-19-9-2-1-3-10-19/h4,6-7,12,20H,1-3,5,8-11,13-14H2,(H,18,21)
BCCREUFCSIMJFS-UHFFFAOYSA-N
CSID:82423, http://www.chemspider.com/Chemical-Structure.82423.html (accessed 13:04, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.97 (Adapted Stein & Brown method) Melting Pt (deg C): 206.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.12E-012 (Modified Grain method) Subcooled liquid VP: 4.34E-010 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): 189.7 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0253e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.088E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -12.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8972 Biowin2 (Non-Linear Model) : 0.9236 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3149 (weeks-months) Biowin4 (Primary Survey Model) : 3.5297 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4722 Biowin6 (MITI Non-Linear Model): 0.3340 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3810 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): 5.79E-008 Pa (4.34E-010 mm Hg) Log Koa (Koawin est ): 14.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 51.8 Octanol/air (Koa) model: 43.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.5583 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.723 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 : 762.7 Log Koc: 2.882 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 = 0.249 (BCF = 1.775) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 1.65E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.211E+010 hours (2.588E+009 days) Half-Life from Model Lake : 6.776E+011 hours (2.823E+010 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 0.000427 1.45 1000 Water 21.7 900 1000 Soil 78.2 1.8e+003 1000 Sediment 0.0922 8.1e+003 0 Persistence Time: 1.46e+003 hr
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