- 2 of 2 defined stereocentres
(2S,3S)-2-Amino-1,3-octadecanediol
CCCCCCCCCCCCCCC[C@@H]([C@H](CO)N)O
InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18-/m0/s1
OTKJDMGTUTTYMP-ROUUACIJSA-N
CSID:2319840, http://www.chemspider.com/Chemical-Structure.2319840.html (accessed 11:17, Sep 21, 2023)
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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.15 (Adapted Stein & Brown method) Melting Pt (deg C): 149.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-009 (Modified Grain method) Subcooled liquid VP: 3.56E-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): 1.525 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.041 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.073E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -7.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1837 Biowin2 (Non-Linear Model) : 0.9805 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1756 (weeks ) Biowin4 (Primary Survey Model) : 3.9840 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8110 Biowin6 (MITI Non-Linear Model): 0.8590 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9397 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): 4.75E-006 Pa (3.56E-008 mm Hg) Log Koa (Koawin est ): 13.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.632 Octanol/air (Koa) model: 2.64 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.981 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.5549 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.555 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 783.6 Log Koc: 2.894 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 = 2.723 (BCF = 528) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 1.25E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.133E+005 hours (3.389E+004 days) Half-Life from Model Lake : 8.873E+006 hours (3.697E+005 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 0.108 3.11 1000 Water 9.02 360 1000 Soil 46.9 720 1000 Sediment 44 3.24e+003 0 Persistence Time: 936 hr
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