2-(Adamantan-1-ylamino)ethyl (4-chlorophenoxy)acetate
c1cc(ccc1OCC(=O)OCCNC23CC4CC(C2)CC(C4)C3)Cl
InChI=1S/C20H26ClNO3/c21-17-1-3-18(4-2-17)25-13-19(23)24-6-5-22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,22H,5-13H2
PLSMXIQMWYSHIV-UHFFFAOYSA-N
CSID:58080, http://www.chemspider.com/Chemical-Structure.58080.html (accessed 00:28, Mar 29, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.06 (Adapted Stein & Brown method) Melting Pt (deg C): 167.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.93E-008 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 4.041 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1206 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 : 1.31E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.211E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -7.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6679 Biowin2 (Non-Linear Model) : 0.8235 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0828 (months ) Biowin4 (Primary Survey Model) : 3.3533 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6124 Biowin6 (MITI Non-Linear Model): 0.1801 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2787 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): 0.000271 Pa (2.03E-006 mm Hg) Log Koa (Koawin est ): 12.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0111 Octanol/air (Koa) model: 0.296 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.286 Mackay model : 0.47 Octanol/air (Koa) model: 0.959 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.8754 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.248 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.378 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.444E+004 Log Koc: 4.159 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.573E+000 L/mol-sec Kb Half-Life at pH 8: 1.439 days Kb Half-Life at pH 7: 14.394 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.005 (BCF = 1012) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 1.31E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.526E+005 hours (3.552E+004 days) Half-Life from Model Lake : 9.301E+006 hours (3.875E+005 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 0.00709 2.5 1000 Water 7.25 1.44e+003 1000 Soil 78.2 2.88e+003 1000 Sediment 14.5 1.3e+004 0 Persistence Time: 3.06e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight