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N-Methyl-2-adamantanamine
CNC1C2CC3CC(C2)CC1C3
InChI=1S/C11H19N/c1-12-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-12H,2-6H2,1H3
VSKMVAJFNWCWPG-UHFFFAOYSA-N
CSID:23663, http://www.chemspider.com/Chemical-Structure.23663.html (accessed 22:36, Jun 15, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 222.87 (Adapted Stein & Brown method) Melting Pt (deg C): 25.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.104 (Modified Grain method) Subcooled liquid VP: 0.106 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): 2387 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 966.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.475E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -3.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8227 Biowin2 (Non-Linear Model) : 0.8547 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8584 (weeks ) Biowin4 (Primary Survey Model) : 3.6526 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4150 Biowin6 (MITI Non-Linear Model): 0.1218 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5310 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): 14.1 Pa (0.106 mm Hg) Log Koa (Koawin est ): 5.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E-007 Octanol/air (Koa) model: 2.38E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.67E-006 Mackay model : 1.7E-005 Octanol/air (Koa) model: 1.9E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.0661 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.135 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.23E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 624.5 Log Koc: 2.796 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 = 1.501 (BCF = 31.69) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 1.83E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 42.44 hours (1.768 days) Half-Life from Model Lake : 570.8 hours (23.78 days) Removal In Wastewater Treatment: Total removal: 5.61 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.52 percent Total to Air: 0.98 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.256 2.27 1000 Water 25.1 360 1000 Soil 74.3 720 1000 Sediment 0.324 3.24e+003 0 Persistence Time: 443 hr
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