1-[2-(Adamantan-1-yl)ethoxy]-3-(4-morpholinyl)-2-propanyl acetate
CC(=O)OC(CN1CCOCC1)COCCC23CC4CC(C2)CC(C4)C3
InChI=1S/C21H35NO4/c1-16(23)26-20(14-22-3-6-24-7-4-22)15-25-5-2-21-11-17-8-18(12-21)10-19(9-17)13-21/h17-20H,2-15H2,1H3
JXOFOOAZYUUFHE-UHFFFAOYSA-N
CSID:2126704, http://www.chemspider.com/Chemical-Structure.2126704.html (accessed 04:03, Apr 20, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.58 (Adapted Stein & Brown method) Melting Pt (deg C): 157.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-007 (Modified Grain method) Subcooled liquid VP: 4.34E-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): 65.37 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 270.55 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 : 2.38E-011 atm-m3/mole Group Method: 5.11E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.391E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -9.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.392 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3362 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0474 (months ) Biowin4 (Primary Survey Model) : 3.0884 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3362 Biowin6 (MITI Non-Linear Model): 0.0678 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1389 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): 0.000579 Pa (4.34E-006 mm Hg) Log Koa (Koawin est ): 12.392 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00518 Octanol/air (Koa) model: 0.605 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.158 Mackay model : 0.293 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.5862 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.663 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1298 Log Koc: 3.113 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec Kb Half-Life at pH 8: 88.325 days Kb Half-Life at pH 7: 2.418 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.906 (BCF = 80.58) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 5.11E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.191E+011 hours (9.127E+009 days) Half-Life from Model Lake : 2.39E+012 hours (9.957E+010 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 3.06e-008 1.33 1000 Water 9.44 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.601 1.3e+004 0 Persistence Time: 2.8e+003 hr
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