N-(Adamantan-1-yl)-2-(4-chlorophenoxy)acetamide
c1cc(ccc1OCC(=O)NC23CC4CC(C2)CC(C4)C3)Cl
InChI=1S/C18H22ClNO2/c19-15-1-3-16(4-2-15)22-11-17(21)20-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H,20,21)
QYPWRKCQNYOKHA-UHFFFAOYSA-N
CSID:2123802, http://www.chemspider.com/Chemical-Structure.2123802.html (accessed 15:03, Apr 19, 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) = 4.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.23 (Adapted Stein & Brown method) Melting Pt (deg C): 189.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.22E-009 (Modified Grain method) Subcooled liquid VP: 4.85E-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): 0.834 log Kow used: 4.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7745 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.12E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.652E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.74 (KowWin est) Log Kaw used: -7.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.342 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5710 Biowin2 (Non-Linear Model) : 0.4177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9613 (months ) Biowin4 (Primary Survey Model) : 3.3501 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3943 Biowin6 (MITI Non-Linear Model): 0.0848 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2477 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): 6.47E-005 Pa (4.85E-007 mm Hg) Log Koa (Koawin est ): 12.342 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0464 Octanol/air (Koa) model: 0.54 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.626 Mackay model : 0.788 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.3601 E-12 cm3/molecule-sec Half-Life = 0.302 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.707 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9634 Log Koc: 3.984 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 = 2.953 (BCF = 897.2) log Kow used: 4.74 (estimated) Volatilization from Water: Henry LC: 6.12E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.711E+006 hours (7.129E+004 days) Half-Life from Model Lake : 1.866E+007 hours (7.777E+005 days) Removal In Wastewater Treatment: Total removal: 67.79 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.18 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 0.00795 7.26 1000 Water 7.23 1.44e+003 1000 Soil 80.4 2.88e+003 1000 Sediment 12.4 1.3e+004 0 Persistence Time: 3.14e+003 hr
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