Try beta.chemspider
- 2 of 3 defined stereocentres
(1R,2S)-2-(3-Pyridinyl)-7-azabicyclo[2.2.1]heptane
n1cc(ccc1)[C@@H]2CC3N[C@@H]2CC3
InChI=1S/C11H14N2/c1-2-8(7-12-5-1)10-6-9-3-4-11(10)13-9/h1-2,5,7,9-11,13H,3-4,6H2/t9?,10-,11+/m0/s1
GYACOUGJSVTBRX-QXXIUIOUSA-N
CSID:8437070, http://www.chemspider.com/Chemical-Structure.8437070.html (accessed 00:45, Apr 30, 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) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 284.60 (Adapted Stein & Brown method) Melting Pt (deg C): 82.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00125 (Modified Grain method) Subcooled liquid VP: 0.0044 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): 1e+006 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2307e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.866E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -7.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7185 Biowin2 (Non-Linear Model) : 0.6418 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5495 (weeks-months) Biowin4 (Primary Survey Model) : 3.5524 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3007 Biowin6 (MITI Non-Linear Model): 0.1135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9102 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): 0.587 Pa (0.0044 mm Hg) Log Koa (Koawin est ): 8.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.11E-006 Octanol/air (Koa) model: 8.38E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000185 Mackay model : 0.000409 Octanol/air (Koa) model: 0.00666 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.8299 E-12 cm3/molecule-sec Half-Life = 0.316 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.794 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000297 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6244 Log Koc: 3.795 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 = 0.199 (BCF = 1.581) log Kow used: 1.17 (estimated) Volatilization from Water: Henry LC: 1.06E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.291E+005 hours (3.038E+004 days) Half-Life from Model Lake : 7.954E+006 hours (3.314E+005 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.013 7.59 1000 Water 38.7 900 1000 Soil 61.2 1.8e+003 1000 Sediment 0.0852 8.1e+003 0 Persistence Time: 1.07e+003 hr
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