- Charge
- 1 of 1 defined stereocentres
(2S)-2-Cyclohexylpiperidinium
C2CC([C@H]1[NH2+]CCCC1)CCC2
InChI=1S/C11H21N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h10-12H,1-9H2/p+1/t11-/m0/s1
DNXQKSGKSCAEIY-NSHDSACASA-O
CSID:5379481, http://www.chemspider.com/Chemical-Structure.5379481.html (accessed 06:29, Mar 29, 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) = 0.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.14 (Adapted Stein & Brown method) Melting Pt (deg C): 156.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.32E-007 (Modified Grain method) Subcooled liquid VP: 7.37E-006 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): 1.373e+004 log Kow used: 0.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.355E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.77 (KowWin est) Log Kaw used: -9.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6674 Biowin2 (Non-Linear Model) : 0.6499 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8272 (weeks ) Biowin4 (Primary Survey Model) : 3.6049 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4046 Biowin6 (MITI Non-Linear Model): 0.4481 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6028 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): 0.000983 Pa (7.37E-006 mm Hg) Log Koa (Koawin est ): 10.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00305 Octanol/air (Koa) model: 0.0111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0993 Mackay model : 0.196 Octanol/air (Koa) model: 0.471 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.8942 E-12 cm3/molecule-sec Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.427 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3528 Log Koc: 3.547 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 = 0.500 (BCF = 3.162) log Kow used: 0.77 (estimated) Volatilization from Water: Henry LC: 3.17E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.396E+008 hours (9.984E+006 days) Half-Life from Model Lake : 2.614E+009 hours (1.089E+008 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 8.21e-005 4.85 1000 Water 36.2 360 1000 Soil 63.8 720 1000 Sediment 0.0699 3.24e+003 0 Persistence Time: 598 hr
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