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N-Benzyl-2-adamantanamine
c1ccc(cc1)CNC2C3CC4CC(C3)CC2C4
InChI=1S/C17H23N/c1-2-4-12(5-3-1)11-18-17-15-7-13-6-14(9-15)10-16(17)8-13/h1-5,13-18H,6-11H2
ZCXANRFELYORDX-UHFFFAOYSA-N
CSID:37078, http://www.chemspider.com/Chemical-Structure.37078.html (accessed 11:16, Apr 24, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 335.77 (Adapted Stein & Brown method) Melting Pt (deg C): 97.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.6E-005 (Modified Grain method) Subcooled liquid VP: 0.000286 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): 33.88 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1826 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.250E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -4.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.791 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9146 Biowin2 (Non-Linear Model) : 0.9234 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7122 (weeks-months) Biowin4 (Primary Survey Model) : 3.5477 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1736 Biowin6 (MITI Non-Linear Model): 0.0238 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3443 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): 0.0381 Pa (0.000286 mm Hg) Log Koa (Koawin est ): 8.791 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.87E-005 Octanol/air (Koa) model: 0.000152 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00283 Mackay model : 0.00625 Octanol/air (Koa) model: 0.012 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.3326 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.024 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00454 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.512E+004 Log Koc: 4.400 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 = 2.816 (BCF = 654.6) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 1.47E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 620.4 hours (25.85 days) Half-Life from Model Lake : 6898 hours (287.4 days) Removal In Wastewater Treatment: Total removal: 59.68 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.10 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0796 2.05 1000 Water 14.8 900 1000 Soil 72.1 1.8e+003 1000 Sediment 13 8.1e+003 0 Persistence Time: 1.2e+003 hr
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