- 2 of 2 defined stereocentres
1-[(2S,3S)-3-Amino-4-cyclohexyl-2-hydroxybutyl]-2(1H)-pyridinone
c1ccn(c(=O)c1)C[C@@H]([C@H](CC2CCCCC2)N)O
InChI=1S/C15H24N2O2/c16-13(10-12-6-2-1-3-7-12)14(18)11-17-9-5-4-8-15(17)19/h4-5,8-9,12-14,18H,1-3,6-7,10-11,16H2/t13-,14-/m0/s1
HPKPZSBYICLNNF-KBPBESRZSA-N
CSID:392953, http://www.chemspider.com/Chemical-Structure.392953.html (accessed 14:04, 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) = 1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.16 (Adapted Stein & Brown method) Melting Pt (deg C): 161.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-009 (Modified Grain method) Subcooled liquid VP: 4.4E-008 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): 2234 log Kow used: 1.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.541e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.29E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.709E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.11 (KowWin est) Log Kaw used: -13.665 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1444 Biowin2 (Non-Linear Model) : 0.9848 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7451 (weeks-months) Biowin4 (Primary Survey Model) : 3.8445 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3800 Biowin6 (MITI Non-Linear Model): 0.1579 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5562 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): 5.87E-006 Pa (4.4E-008 mm Hg) Log Koa (Koawin est ): 14.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.511 Octanol/air (Koa) model: 146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.3269 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.067 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 621.4 Log Koc: 2.793 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 = 0.152 (BCF = 1.418) log Kow used: 1.11 (estimated) Volatilization from Water: Henry LC: 5.29E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.8E+012 hours (7.498E+010 days) Half-Life from Model Lake : 1.963E+013 hours (8.18E+011 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.61e-007 2.01 1000 Water 39.3 900 1000 Soil 60.6 1.8e+003 1000 Sediment 0.0851 8.1e+003 0 Persistence Time: 1.08e+003 hr
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