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N-[2-(1-Methyl-1,2,3,4-tetrahydro-6-quinolinyl)-2-(1-pyrrolidinyl)ethyl]-1-adamantanecarboxamide
CN1CCCc2c1ccc(c2)C(CNC(=O)C34CC5CC(C3)CC(C5)C4)N6CCCC6
InChI=1S/C27H39N3O/c1-29-8-4-5-22-14-23(6-7-24(22)29)25(30-9-2-3-10-30)18-28-26(31)27-15-19-11-20(16-27)13-21(12-19)17-27/h6-7,14,19-21,25H,2-5,8-13,15-18H2,1H3,(H,28,31)
MXNSDSSOVBONFJ-UHFFFAOYSA-N
CSID:20915120, http://www.chemspider.com/Chemical-Structure.20915120.html (accessed 04:37, Jun 1, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.90 (Adapted Stein & Brown method) Melting Pt (deg C): 239.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.36E-012 (Modified Grain method) Subcooled liquid VP: 9.12E-010 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): 0.03195 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.376 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.571E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -12.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2172 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4166 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6469 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2345 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.9661 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): 1.22E-007 Pa (9.12E-010 mm Hg) Log Koa (Koawin est ): 18.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.7 Octanol/air (Koa) model: 2.52E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 356.9074 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.577 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.069E+006 Log Koc: 6.316 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 = 3.670 (BCF = 4680) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 1.14E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.055E+011 hours (4.394E+009 days) Half-Life from Model Lake : 1.15E+012 hours (4.793E+010 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 2.04e-005 0.719 1000 Water 1.65 4.32e+003 1000 Soil 66.6 8.64e+003 1000 Sediment 31.7 3.89e+004 0 Persistence Time: 1.18e+004 hr
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