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- 1 of 1 defined stereocentres
1-[(3R)-3-Methyl-1-piperidinyl]ethanone
C[C@@H]1CCCN(C1)C(=O)C
InChI=1S/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3/t7-/m1/s1
XKFPNHDGLSYZRC-SSDOTTSWSA-N
CSID:395738, http://www.chemspider.com/Chemical-Structure.395738.html (accessed 14:25, Aug 1, 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) = 1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 227.81 (Adapted Stein & Brown method) Melting Pt (deg C): 25.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0488 (Mean VP of Antoine & Grain methods) MP (exp database): -13.6 deg C BP (exp database): 239 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6504 log Kow used: 1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42305 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.38E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.394E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.29 (KowWin est) Log Kaw used: -5.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.810 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8905 Biowin2 (Non-Linear Model) : 0.9757 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8329 (weeks ) Biowin4 (Primary Survey Model) : 3.8494 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5108 Biowin6 (MITI Non-Linear Model): 0.5474 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3315 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.23 Pa (0.0467 mm Hg) Log Koa (Koawin est ): 6.810 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.82E-007 Octanol/air (Koa) model: 1.58E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.74E-005 Mackay model : 3.85E-005 Octanol/air (Koa) model: 0.000127 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.4507 E-12 cm3/molecule-sec Half-Life = 0.351 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.215 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.8E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 115.4 Log Koc: 2.062 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 = 0.296 (BCF = 1.977) log Kow used: 1.29 (estimated) Volatilization from Water: Henry LC: 7.38E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9429 hours (392.9 days) Half-Life from Model Lake : 1.03E+005 hours (4290 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.621 8.43 1000 Water 37.3 360 1000 Soil 62 720 1000 Sediment 0.0809 3.24e+003 0 Persistence Time: 442 hr
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