2-(Adamantan-1-yl)ethyl {4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}acetate
CC(C)NCC(COc1ccc(cc1)CC(=O)OCCC23CC4CC(C2)CC(C4)C3)O
InChI=1S/C26H39NO4/c1-18(2)27-16-23(28)17-31-24-5-3-19(4-6-24)12-25(29)30-8-7-26-13-20-9-21(14-26)11-22(10-20)15-26/h3-6,18,20-23,27-28H,7-17H2,1-2H3
IPGLIOFIFLXLKR-UHFFFAOYSA-N
CSID:54735, http://www.chemspider.com/Chemical-Structure.54735.html (accessed 01:51, Nov 29, 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.70 (Adapted Stein & Brown method) Melting Pt (deg C): 213.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-012 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 0.3653 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65815 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.538E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -11.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0324 Biowin2 (Non-Linear Model) : 0.9868 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2293 (months ) Biowin4 (Primary Survey Model) : 3.4848 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4651 Biowin6 (MITI Non-Linear Model): 0.1146 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3303 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): 2.21E-008 Pa (1.66E-010 mm Hg) Log Koa (Koawin est ): 17.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 136 Octanol/air (Koa) model: 5.24E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.5081 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.831 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 : 6.609E+004 Log Koc: 4.820 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.719E-001 L/mol-sec Kb Half-Life at pH 8: 46.664 days Kb Half-Life at pH 7: 1.278 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.930 (BCF = 851.1) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 4.16E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.917E+010 hours (1.215E+009 days) Half-Life from Model Lake : 3.182E+011 hours (1.326E+010 days) Removal In Wastewater Treatment: Total removal: 88.99 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.24 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 0.00093 1.66 1000 Water 3.85 1.44e+003 1000 Soil 59.2 2.88e+003 1000 Sediment 37 1.3e+004 0 Persistence Time: 4.34e+003 hr
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