Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(3S)-1-[(2S)-2-Hydroxy-3-(3-methoxyphenoxy)propyl]-3-methylpiperidinium
O(c2cccc(OC[C@@H](O)C[NH+]1CCC[C@H](C)C1)c2)C
InChI=1S/C16H25NO3/c1-13-5-4-8-17(10-13)11-14(18)12-20-16-7-3-6-15(9-16)19-2/h3,6-7,9,13-14,18H,4-5,8,10-12H2,1-2H3/p+1/t13-,14-/m0/s1
HLOFRJYJKPHEIF-KBPBESRZSA-O
CSID:5414946, http://www.chemspider.com/Chemical-Structure.5414946.html (accessed 12:47, Jun 14, 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.07 (Adapted Stein & Brown method) Melting Pt (deg C): 131.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.88E-008 (Modified Grain method) Subcooled liquid VP: 8.09E-007 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): 1024 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3295.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.25E-013 atm-m3/mole Group Method: 1.86E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.470E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -10.472 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8318 Biowin2 (Non-Linear Model) : 0.9193 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3707 (weeks-months) Biowin4 (Primary Survey Model) : 3.4403 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5210 Biowin6 (MITI Non-Linear Model): 0.3465 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8453 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): 0.000108 Pa (8.09E-007 mm Hg) Log Koa (Koawin est ): 13.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0278 Octanol/air (Koa) model: 2.77 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.501 Mackay model : 0.69 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 322.2305 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.899 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.596 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 385.9 Log Koc: 2.587 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 = 0.639 (BCF = 4.357) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 1.86E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.261E+007 hours (2.192E+006 days) Half-Life from Model Lake : 5.74E+008 hours (2.392E+007 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 0.000323 0.797 1000 Water 15.4 900 1000 Soil 84.5 1.8e+003 1000 Sediment 0.146 8.1e+003 0 Persistence Time: 1.67e+003 hr
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