2-(Dimethylamino)ethyl cyclohexyl(hydroxy)phenylacetate
CN(C)CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
InChI=1S/C18H27NO3/c1-19(2)13-14-22-17(20)18(21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16,21H,4,7-8,11-14H2,1-2H3
BGUILKOLBPOILU-UHFFFAOYSA-N
CSID:147293, http://www.chemspider.com/Chemical-Structure.147293.html (accessed 17:41, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.05 (Adapted Stein & Brown method) Melting Pt (deg C): 140.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-008 (Modified Grain method) Subcooled liquid VP: 3.39E-007 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): 560.6 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3638 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.51E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.670E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -6.843 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.553 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5152 Biowin2 (Non-Linear Model) : 0.6466 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2195 (months ) Biowin4 (Primary Survey Model) : 3.1995 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3819 Biowin6 (MITI Non-Linear Model): 0.1500 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3279 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): 4.52E-005 Pa (3.39E-007 mm Hg) Log Koa (Koawin est ): 9.553 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0664 Octanol/air (Koa) model: 0.000877 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.706 Mackay model : 0.842 Octanol/air (Koa) model: 0.0656 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.7058 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.238 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1074 Log Koc: 3.031 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.552E-004 L/mol-sec Kb Half-Life at pH 8: 61.829 years Kb Half-Life at pH 7: 618.289 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.389 (BCF = 24.49) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 3.51E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.915E+005 hours (1.215E+004 days) Half-Life from Model Lake : 3.18E+006 hours (1.325E+005 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 0.0358 2.47 1000 Water 15.1 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 0.198 1.3e+004 0 Persistence Time: 1.88e+003 hr
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