3-Cyclohexen-1-yl(2-methyl-1-piperidinyl)methanone
CC1CCCCN1C(=O)C2CCC=CC2
InChI=1S/C13H21NO/c1-11-7-5-6-10-14(11)13(15)12-8-3-2-4-9-12/h2-3,11-12H,4-10H2,1H3
KRHYGGFLEBNTHQ-UHFFFAOYSA-N
CSID:81773, http://www.chemspider.com/Chemical-Structure.81773.html (accessed 11:27, Mar 28, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.51 (Adapted Stein & Brown method) Melting Pt (deg C): 84.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000208 (Modified Grain method) Subcooled liquid VP: 0.000766 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): 55.47 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 731.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.023E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -5.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8590 Biowin2 (Non-Linear Model) : 0.9403 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6868 (weeks-months) Biowin4 (Primary Survey Model) : 3.7541 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3978 Biowin6 (MITI Non-Linear Model): 0.2497 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7196 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): 0.102 Pa (0.000766 mm Hg) Log Koa (Koawin est ): 8.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.94E-005 Octanol/air (Koa) model: 0.000114 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00106 Mackay model : 0.00234 Octanol/air (Koa) model: 0.00904 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.7731 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.261 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.0017 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2747 Log Koc: 3.439 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 = 1.878 (BCF = 75.52) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 1.18E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7146 hours (297.7 days) Half-Life from Model Lake : 7.807E+004 hours (3253 days) Removal In Wastewater Treatment: Total removal: 10.05 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 0.0389 0.89 1000 Water 18.2 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.927 8.1e+003 0 Persistence Time: 1.06e+003 hr
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