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- 1 of 2 defined stereocentres
(2S)-2-Amino-3-methyl-1,3-octadecanediol
OC[C@H](N)C(O)(CCCCCCCCCCCCCCC)C
InChI=1S/C19H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(2,22)18(20)17-21/h18,21-22H,3-17,20H2,1-2H3/t18-,19?/m0/s1
KYAIPYBBWDBYST-OYKVQYDMSA-N
CSID:9545401, http://www.chemspider.com/Chemical-Structure.9545401.html (accessed 01:53, Jul 4, 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) = 6.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.73 (Adapted Stein & Brown method) Melting Pt (deg C): 151.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-009 (Modified Grain method) Subcooled liquid VP: 3.18E-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): 0.517 log Kow used: 6.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.962 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.325E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.20 (KowWin est) Log Kaw used: -7.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.368 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8344 Biowin2 (Non-Linear Model) : 0.7060 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7725 (weeks ) Biowin4 (Primary Survey Model) : 3.6808 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7268 Biowin6 (MITI Non-Linear Model): 0.7143 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5590 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): 4.24E-006 Pa (3.18E-008 mm Hg) Log Koa (Koawin est ): 13.368 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.708 Octanol/air (Koa) model: 5.73 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.983 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.7842 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.967 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1164 Log Koc: 3.066 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 = 2.572 (BCF = 373.1) log Kow used: 6.20 (estimated) Volatilization from Water: Henry LC: 1.66E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.265E+005 hours (2.61E+004 days) Half-Life from Model Lake : 6.835E+006 hours (2.848E+005 days) Removal In Wastewater Treatment: Total removal: 92.84 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.07 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 0.0691 1.93 1000 Water 6.1 360 1000 Soil 36.8 720 1000 Sediment 57.1 3.24e+003 0 Persistence Time: 1.09e+003 hr
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