1-(3-Methyladamantan-1-yl)piperazine
CC12CC3CC(C1)CC(C3)(C2)N4CCNCC4
InChI=1S/C15H26N2/c1-14-7-12-6-13(8-14)10-15(9-12,11-14)17-4-2-16-3-5-17/h12-13,16H,2-11H2,1H3
PAIHNONTZHVMQI-UHFFFAOYSA-N
CSID:12918887, http://www.chemspider.com/Chemical-Structure.12918887.html (accessed 09:20, Mar 29, 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.07 (Adapted Stein & Brown method) Melting Pt (deg C): 111.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000105 (Modified Grain method) Subcooled liquid VP: 0.000744 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): 2226 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7547.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.04E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.455E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -6.541 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.021 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2167 Biowin2 (Non-Linear Model) : 0.0075 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0266 (months ) Biowin4 (Primary Survey Model) : 2.9580 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3211 Biowin6 (MITI Non-Linear Model): 0.0801 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9307 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): 0.0992 Pa (0.000744 mm Hg) Log Koa (Koawin est ): 9.021 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.02E-005 Octanol/air (Koa) model: 0.000258 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00109 Mackay model : 0.00241 Octanol/air (Koa) model: 0.0202 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 187.6018 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.684 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00175 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4487 Log Koc: 3.652 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 = 1.212 (BCF = 16.28) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 7.04E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.273E+005 hours (5305 days) Half-Life from Model Lake : 1.389E+006 hours (5.788E+004 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 0.0223 1.37 1000 Water 17.7 1.44e+003 1000 Soil 82.1 2.88e+003 1000 Sediment 0.146 1.3e+004 0 Persistence Time: 1.74e+003 hr
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