2,6-Dimethyl-4-(1-piperidinylmethyl)phenol
Cc1cc(cc(c1O)C)CN2CCCCC2
InChI=1S/C14H21NO/c1-11-8-13(9-12(2)14(11)16)10-15-6-4-3-5-7-15/h8-9,16H,3-7,10H2,1-2H3
FZAJUZSNGXVCTM-UHFFFAOYSA-N
CSID:586869, http://www.chemspider.com/Chemical-Structure.586869.html (accessed 17:15, Sep 24, 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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 335.93 (Adapted Stein & Brown method) Melting Pt (deg C): 117.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.89E-006 (Modified Grain method) Subcooled liquid VP: 8.08E-005 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): 891.3 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3524.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.202E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -7.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6630 Biowin2 (Non-Linear Model) : 0.4339 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3664 (weeks-months) Biowin4 (Primary Survey Model) : 3.1459 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1813 Biowin6 (MITI Non-Linear Model): 0.0958 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6999 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): 0.0108 Pa (8.08E-005 mm Hg) Log Koa (Koawin est ): 11.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000278 Octanol/air (Koa) model: 0.0818 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00996 Mackay model : 0.0218 Octanol/air (Koa) model: 0.868 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.4375 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.040 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0159 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.12E+004 Log Koc: 4.326 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 = 2.166 (BCF = 146.5) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 3.85E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.252E+006 hours (9.384E+004 days) Half-Life from Model Lake : 2.457E+007 hours (1.024E+006 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 0.00277 2.08 1000 Water 11.5 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.4 8.1e+003 0 Persistence Time: 1.82e+003 hr
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