Try beta.chemspider
5,6,7,8-Tetrahydro-9H-cyclohepta[b]pyridin-9-one
O=C2CCCCc1cccnc12
InChI=1S/C10H11NO/c12-9-6-2-1-4-8-5-3-7-11-10(8)9/h3,5,7H,1-2,4,6H2
YCYJZUODTCSPPB-UHFFFAOYSA-N
CSID:10538238, http://www.chemspider.com/Chemical-Structure.10538238.html (accessed 13:47, Aug 8, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 280.02 (Adapted Stein & Brown method) Melting Pt (deg C): 74.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00191 (Modified Grain method) Subcooled liquid VP: 0.0056 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): 1604 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93684 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.526E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -6.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.247 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5777 Biowin2 (Non-Linear Model) : 0.3112 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5314 (weeks-months) Biowin4 (Primary Survey Model) : 3.5057 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3449 Biowin6 (MITI Non-Linear Model): 0.3081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3171 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): 0.747 Pa (0.0056 mm Hg) Log Koa (Koawin est ): 8.247 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.02E-006 Octanol/air (Koa) model: 4.34E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000145 Mackay model : 0.000321 Octanol/air (Koa) model: 0.00346 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.7420 E-12 cm3/molecule-sec Half-Life = 1.224 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.682 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000233 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 316.7 Log Koc: 2.501 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 = -0.075 (BCF = 0.8408) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 1.1E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.758E+004 hours (2816 days) Half-Life from Model Lake : 7.374E+005 hours (3.072E+004 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 0.101 29.4 1000 Water 25.5 900 1000 Soil 74.3 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 1.3e+003 hr
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