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2-[2-(Adamantan-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydroisoquinolinium
O=C(C13CC2CC(CC(C1)C2)C3)C[n+]4ccc5c(c4)CCCC5
InChI=1S/C21H28NO/c23-20(14-22-6-5-18-3-1-2-4-19(18)13-22)21-10-15-7-16(11-21)9-17(8-15)12-21/h5-6,13,15-17H,1-4,7-12,14H2/q+1
VSFWMLGSXDDRBS-UHFFFAOYSA-N
CSID:7168526, http://www.chemspider.com/Chemical-Structure.7168526.html (accessed 19:20, Jul 27, 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) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.08 (Adapted Stein & Brown method) Melting Pt (deg C): 154.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-007 (Modified Grain method) Subcooled liquid VP: 7E-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): 0.3078 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2427 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.419E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -5.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5320 Biowin2 (Non-Linear Model) : 0.0815 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1288 (months ) Biowin4 (Primary Survey Model) : 3.0871 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1317 Biowin6 (MITI Non-Linear Model): 0.0407 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2357 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): 0.000933 Pa (7E-006 mm Hg) Log Koa (Koawin est ): 10.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00321 Octanol/air (Koa) model: 0.0119 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.104 Mackay model : 0.205 Octanol/air (Koa) model: 0.489 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.4549 E-12 cm3/molecule-sec Half-Life = 0.302 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.620 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.154 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.143E+005 Log Koc: 5.331 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 = 3.393 (BCF = 2472) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 1.05E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9827 hours (409.4 days) Half-Life from Model Lake : 1.073E+005 hours (4473 days) Removal In Wastewater Treatment: Total removal: 85.55 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.82 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 0.0884 7.24 1000 Water 6.18 1.44e+003 1000 Soil 56.6 2.88e+003 1000 Sediment 37.1 1.3e+004 0 Persistence Time: 2.87e+003 hr
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