Try beta.chemspider
- 3 of 3 defined stereocentres
(2R,3R,4R)-1-Dodecyl-2-(hydroxymethyl)-3,4-piperidinediol
CCCCCCCCCCCCN1CC[C@H]([C@@H]([C@H]1CO)O)O
InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-13-19-14-12-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15H2,1H3/t16-,17-,18-/m1/s1
IDDXQZBQHFBYST-KZNAEPCWSA-N
CSID:13087821, http://www.chemspider.com/Chemical-Structure.13087821.html (accessed 05:26, Jun 1, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.07 (Adapted Stein & Brown method) Melting Pt (deg C): 172.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-011 (Modified Grain method) Subcooled liquid VP: 1.11E-009 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): 59.06 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3188 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.52E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.341E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -8.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.437 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9767 Biowin2 (Non-Linear Model) : 0.8180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0254 (weeks ) Biowin4 (Primary Survey Model) : 3.7620 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8423 Biowin6 (MITI Non-Linear Model): 0.7002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0476 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): 1.48E-007 Pa (1.11E-009 mm Hg) Log Koa (Koawin est ): 12.437 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.3 Octanol/air (Koa) model: 0.671 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.0964 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.828 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 799.1 Log Koc: 2.903 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 = 2.217 (BCF = 164.7) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 5.52E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.884E+007 hours (7.85E+005 days) Half-Life from Model Lake : 2.055E+008 hours (8.564E+006 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.128 1.66 1000 Water 22.3 360 1000 Soil 75.7 720 1000 Sediment 1.81 3.24e+003 0 Persistence Time: 517 hr
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