Try beta.chemspider
- 2 of 2 defined stereocentres
1-{[(2S,6S)-4,4,6-Trimethyl-1,3-dioxan-2-yl]methyl}piperidine
C[C@H]1CC(O[C@H](O1)CN2CCCCC2)(C)C
InChI=1S/C13H25NO2/c1-11-9-13(2,3)16-12(15-11)10-14-7-5-4-6-8-14/h11-12H,4-10H2,1-3H3/t11-,12-/m0/s1
ZNQPYRHZMFBSIC-RYUDHWBXSA-N
CSID:703593, http://www.chemspider.com/Chemical-Structure.703593.html (accessed 14:13, Jun 16, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 289.33 (Adapted Stein & Brown method) Melting Pt (deg C): 77.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00108 (Modified Grain method) Subcooled liquid VP: 0.00343 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): 2554 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17931 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.70E-008 atm-m3/mole Group Method: 3.46E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.265E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -5.716 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.176 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4446 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2125 (months ) Biowin4 (Primary Survey Model) : 3.0588 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2154 Biowin6 (MITI Non-Linear Model): 0.0455 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9414 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): 0.457 Pa (0.00343 mm Hg) Log Koa (Koawin est ): 8.176 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.56E-006 Octanol/air (Koa) model: 3.68E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000237 Mackay model : 0.000525 Octanol/air (Koa) model: 0.00294 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.7207 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.982 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000381 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 54.57 Log Koc: 1.737 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 = 1.192 (BCF = 15.56) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 4.7E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.878E+004 hours (782.7 days) Half-Life from Model Lake : 2.05E+005 hours (8544 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 0.0573 1.96 1000 Water 20.2 1.44e+003 1000 Soil 79.6 2.88e+003 1000 Sediment 0.161 1.3e+004 0 Persistence Time: 1.43e+003 hr
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