Try beta.chemspider
4-Phenoxypiperidine
c1ccc(cc1)OC2CCNCC2
InChI=1S/C11H15NO/c1-2-4-10(5-3-1)13-11-6-8-12-9-7-11/h1-5,11-12H,6-9H2
KBYPITRKIJKGMD-UHFFFAOYSA-N
CSID:17826, http://www.chemspider.com/Chemical-Structure.17826.html (accessed 16:44, Jun 14, 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) = 2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.62 (Adapted Stein & Brown method) Melting Pt (deg C): 68.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00192 (Modified Grain method) Subcooled liquid VP: 0.00489 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): 5624 log Kow used: 2.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5758.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.43E-008 atm-m3/mole Group Method: 9.74E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.962E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (KowWin est) Log Kaw used: -5.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.877 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0770 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7958 (weeks ) Biowin4 (Primary Survey Model) : 3.7173 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5458 Biowin6 (MITI Non-Linear Model): 0.4661 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4918 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.652 Pa (0.00489 mm Hg) Log Koa (Koawin est ): 7.877 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.6E-006 Octanol/air (Koa) model: 1.85E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000166 Mackay model : 0.000368 Octanol/air (Koa) model: 0.00148 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.6018 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.014 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000267 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1450 Log Koc: 3.161 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 = 1.114 (BCF = 13.01) log Kow used: 2.36 (estimated) Volatilization from Water: Henry LC: 9.74E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8004 hours (333.5 days) Half-Life from Model Lake : 8.743E+004 hours (3643 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.66 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.195 2.03 1000 Water 27.5 360 1000 Soil 72.2 720 1000 Sediment 0.154 3.24e+003 0 Persistence Time: 458 hr
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