[1-(2-Phenylethyl)-4-piperidinyl]methanol
C1CN(CCC1CO)CCC2=CC=CC=C2
InChI=1S/C14H21NO/c16-12-14-7-10-15(11-8-14)9-6-13-4-2-1-3-5-13/h1-5,14,16H,6-12H2
GBSSHKIMVABZLJ-UHFFFAOYSA-N
CSID:8438358, http://www.chemspider.com/Chemical-Structure.8438358.html (accessed 23:24, Sep 22, 2023)
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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.41 (Adapted Stein & Brown method) Melting Pt (deg C): 104.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-006 (Modified Grain method) Subcooled liquid VP: 9.19E-006 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): 3629 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7161.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-010 atm-m3/mole Group Method: 1.47E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.233E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -8.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7794 Biowin2 (Non-Linear Model) : 0.7623 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5668 (weeks-months) Biowin4 (Primary Survey Model) : 3.3091 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3115 Biowin6 (MITI Non-Linear Model): 0.1839 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8754 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): 0.00123 Pa (9.19E-006 mm Hg) Log Koa (Koawin est ): 10.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00245 Octanol/air (Koa) model: 0.00655 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0812 Mackay model : 0.164 Octanol/air (Koa) model: 0.344 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.6430 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.120 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 836 Log Koc: 2.922 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 = 0.443 (BCF = 2.773) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 1.47E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.899E+007 hours (2.458E+006 days) Half-Life from Model Lake : 6.435E+008 hours (2.681E+007 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 0.000139 2.24 1000 Water 17.9 900 1000 Soil 82 1.8e+003 1000 Sediment 0.11 8.1e+003 0 Persistence Time: 1.58e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight