Try beta.chemspider
- 3 of 3 defined stereocentres
(3R,4R,5R)-5-(Hydroxymethyl)-1-nonyl-3,4-piperidinediol
OC[C@H]1CN(CCCCCCCCC)C[C@@H](O)[C@@H]1O
InChI=1S/C15H31NO3/c1-2-3-4-5-6-7-8-9-16-10-13(12-17)15(19)14(18)11-16/h13-15,17-19H,2-12H2,1H3/t13-,14-,15-/m1/s1
UHQABFPGJGCQHD-RBSFLKMASA-N
CSID:8576534, http://www.chemspider.com/Chemical-Structure.8576534.html (accessed 18:59, Jul 6, 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) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.26 (Adapted Stein & Brown method) Melting Pt (deg C): 154.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.84E-010 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 7493 log Kow used: 1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1283e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-011 atm-m3/mole Group Method: 2.87E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.284E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -9.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.626 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9967 Biowin2 (Non-Linear Model) : 0.8909 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1184 (weeks ) Biowin4 (Primary Survey Model) : 3.8227 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8192 Biowin6 (MITI Non-Linear Model): 0.6845 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1255 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): 1.92E-006 Pa (1.44E-008 mm Hg) Log Koa (Koawin est ): 10.626 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56 Octanol/air (Koa) model: 0.0104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 0.454 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.4426 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.941 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.8 Log Koc: 2.096 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 = 0.540 (BCF = 3.471) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 2.36E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.102E+007 hours (1.709E+006 days) Half-Life from Model Lake : 4.475E+008 hours (1.865E+007 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 0.0288 1.88 1000 Water 28.8 360 1000 Soil 71.1 720 1000 Sediment 0.0729 3.24e+003 0 Persistence Time: 611 hr
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