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N-(4-Ethylbenzyl)-3,5-dimethyl-1-adamantanamine
CCc1ccc(cc1)CNC23CC4CC(C2)(CC(C4)(C3)C)C
InChI=1S/C21H31N/c1-4-16-5-7-17(8-6-16)12-22-21-11-18-9-19(2,14-21)13-20(3,10-18)15-21/h5-8,18,22H,4,9-15H2,1-3H3
JZPRTOKOPGEHMW-UHFFFAOYSA-N
CSID:3909240, http://www.chemspider.com/Chemical-Structure.3909240.html (accessed 02:37, Jul 4, 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) = 6.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.49 (Adapted Stein & Brown method) Melting Pt (deg C): 133.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.14E-006 (Modified Grain method) Subcooled liquid VP: 5.06E-005 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): 0.3313 log Kow used: 6.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14177 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.81E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.891E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.55 (KowWin est) Log Kaw used: -3.808 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.358 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2626 Biowin2 (Non-Linear Model) : 0.0090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8550 (months ) Biowin4 (Primary Survey Model) : 2.9330 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1168 Biowin6 (MITI Non-Linear Model): 0.0274 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4195 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): 0.00675 Pa (5.06E-005 mm Hg) Log Koa (Koawin est ): 10.358 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000445 Octanol/air (Koa) model: 0.0056 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0158 Mackay model : 0.0344 Octanol/air (Koa) model: 0.309 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.1132 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.409 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0251 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.645E+005 Log Koc: 5.216 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 = 4.342 (BCF = 2.196e+004) log Kow used: 6.55 (estimated) Volatilization from Water: Henry LC: 3.81E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 266.8 hours (11.12 days) Half-Life from Model Lake : 3055 hours (127.3 days) Removal In Wastewater Treatment: Total removal: 93.50 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.72 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 0.0299 2.82 1000 Water 1.9 1.44e+003 1000 Soil 32 2.88e+003 1000 Sediment 66.1 1.3e+004 0 Persistence Time: 4.35e+003 hr
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