- 2 of 2 defined stereocentres
(1R,6R)-2-(6-Chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene
c1cc(ncc1C2=CCC[C@@H]3CC[C@H]2N3)Cl
InChI=1S/C13H15ClN2/c14-13-7-4-9(8-15-13)11-3-1-2-10-5-6-12(11)16-10/h3-4,7-8,10,12,16H,1-2,5-6H2/t10-,12-/m1/s1
TVSNVPGPFGAKPT-ZYHUDNBSSA-N
CSID:4470514, http://www.chemspider.com/Chemical-Structure.4470514.html (accessed 22:38, Apr 18, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.34 (Adapted Stein & Brown method) Melting Pt (deg C): 126.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-005 (Modified Grain method) Subcooled liquid VP: 0.000212 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): 704.9 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2831.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.27E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.114E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -5.758 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4526 Biowin2 (Non-Linear Model) : 0.0537 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2841 (weeks-months) Biowin4 (Primary Survey Model) : 3.3683 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1544 Biowin6 (MITI Non-Linear Model): 0.0157 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4912 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): 0.0283 Pa (0.000212 mm Hg) Log Koa (Koawin est ): 8.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000106 Octanol/air (Koa) model: 0.000165 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00382 Mackay model : 0.00842 Octanol/air (Koa) model: 0.013 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.1872 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.994 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.00612 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.44E+004 Log Koc: 4.537 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 = 1.660 (BCF = 45.72) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 4.27E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.101E+004 hours (875.4 days) Half-Life from Model Lake : 2.293E+005 hours (9555 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 0.0122 0.268 1000 Water 19.1 900 1000 Soil 80.4 1.8e+003 1000 Sediment 0.51 8.1e+003 0 Persistence Time: 1.04e+003 hr
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