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N-[4-(Allyloxy)-3-bromo-5-methoxybenzyl]-2-adamantanamine
COc1cc(cc(c1OCC=C)Br)CNC2C3CC4CC(C3)CC2C4
InChI=1S/C21H28BrNO2/c1-3-4-25-21-18(22)10-15(11-19(21)24-2)12-23-20-16-6-13-5-14(8-16)9-17(20)7-13/h3,10-11,13-14,16-17,20,23H,1,4-9,12H2,2H3
JBCKCPOGFUPAOC-UHFFFAOYSA-N
CSID:3903106, http://www.chemspider.com/Chemical-Structure.3903106.html (accessed 05:22, Jun 13, 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) = 5.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.44 (Adapted Stein & Brown method) Melting Pt (deg C): 175.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-008 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 0.2376 log Kow used: 5.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02861 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.526E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.95 (KowWin est) Log Kaw used: -6.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.907 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8614 Biowin2 (Non-Linear Model) : 0.7626 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0734 (months ) Biowin4 (Primary Survey Model) : 3.3055 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2837 Biowin6 (MITI Non-Linear Model): 0.0154 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4942 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): 0.000141 Pa (1.06E-006 mm Hg) Log Koa (Koawin est ): 12.907 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0212 Octanol/air (Koa) model: 1.98 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.434 Mackay model : 0.629 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.4110 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.704 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.308E+004 Log Koc: 4.864 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 = 3.879 (BCF = 7572) log Kow used: 5.95 (estimated) Volatilization from Water: Henry LC: 2.7E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.371E+005 hours (1.821E+004 days) Half-Life from Model Lake : 4.769E+006 hours (1.987E+005 days) Removal In Wastewater Treatment: Total removal: 91.93 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.16 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 0.00763 1.33 1000 Water 2.83 1.44e+003 1000 Soil 45.2 2.88e+003 1000 Sediment 52 1.3e+004 0 Persistence Time: 4.36e+003 hr
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