- Double-bond stereo
- 4 of 4 defined stereocentres
(2R,3R,4R,5S)-2-(Hydroxymethyl)-1-[(2E)-3-phenyl-2-propen-1-yl]-3,4,5-piperidinetriol
c1ccc(cc1)/C=C/CN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O
InChI=1S/C15H21NO4/c17-10-12-14(19)15(20)13(18)9-16(12)8-4-7-11-5-2-1-3-6-11/h1-7,12-15,17-20H,8-10H2/b7-4+/t12-,13+,14-,15-/m1/s1
NNWNPDDADBLYNP-VHAFJGENSA-N
CSID:4942885, http://www.chemspider.com/Chemical-Structure.4942885.html (accessed 15:52, 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) = -0.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.71 (Adapted Stein & Brown method) Melting Pt (deg C): 190.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-012 (Modified Grain method) Subcooled liquid VP: 2.56E-010 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): 1.939e+005 log Kow used: -0.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.26E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.061E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.08 (KowWin est) Log Kaw used: -12.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1723 Biowin2 (Non-Linear Model) : 0.9565 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9890 (weeks ) Biowin4 (Primary Survey Model) : 3.6794 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6626 Biowin6 (MITI Non-Linear Model): 0.2449 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0240 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): 3.41E-008 Pa (2.56E-010 mm Hg) Log Koa (Koawin est ): 12.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 87.9 Octanol/air (Koa) model: 0.948 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.2978 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 213.8978 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.622 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.600 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 215.2 Log Koc: 2.333 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: -0.08 (estimated) Volatilization from Water: Henry LC: 5.26E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.86E+011 hours (7.751E+009 days) Half-Life from Model Lake : 2.029E+012 hours (8.456E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000539 0.951 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 580 hr
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