Try beta.chemspider
Quinuclidin-3-one
C1CN2CCC1C(=O)C2
InChI=1S/C7H11NO/c9-7-5-8-3-1-6(7)2-4-8/h6H,1-5H2
ZKMZPXWMMSBLNO-UHFFFAOYSA-N
CSID:18381, http://www.chemspider.com/Chemical-Structure.18381.html (accessed 15:37, May 21, 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) = 1.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 201.82 (Adapted Stein & Brown method) Melting Pt (deg C): 25.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.297 (Modified Grain method) Subcooled liquid VP: 0.302 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): 1.079e+005 log Kow used: 1.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.533E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.12 (KowWin est) Log Kaw used: -5.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4895 Biowin2 (Non-Linear Model) : 0.1908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6453 (weeks-months) Biowin4 (Primary Survey Model) : 3.3569 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4837 Biowin6 (MITI Non-Linear Model): 0.4898 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1913 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): 40.3 Pa (0.302 mm Hg) Log Koa (Koawin est ): 6.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.45E-008 Octanol/air (Koa) model: 4.71E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.69E-006 Mackay model : 5.96E-006 Octanol/air (Koa) model: 3.77E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.0448 E-12 cm3/molecule-sec Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.849 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.33E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.97 Log Koc: 1.322 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 = 0.163 (BCF = 1.456) log Kow used: 1.12 (estimated) Volatilization from Water: Henry LC: 1.68E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3900 hours (162.5 days) Half-Life from Model Lake : 4.264E+004 hours (1777 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.377 5.7 1000 Water 46.5 900 1000 Soil 53 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 656 hr
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