- 2 of 2 defined stereocentres
(2R,3S)-2-Amino-3-dodecanol
CCCCCCCCC[C@@H]([C@@H](C)N)O
InChI=1S/C12H27NO/c1-3-4-5-6-7-8-9-10-12(14)11(2)13/h11-12,14H,3-10,13H2,1-2H3/t11-,12+/m1/s1
AGYWAEBSOUKZJQ-NEPJUHHUSA-N
CSID:20570664, http://www.chemspider.com/Chemical-Structure.20570664.html (accessed 11:13, Mar 28, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.65 (Adapted Stein & Brown method) Melting Pt (deg C): 60.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000113 (Modified Grain method) Subcooled liquid VP: 0.000245 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): 892.2 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1331.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.25E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.356E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -6.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.743 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0727 Biowin2 (Non-Linear Model) : 0.9855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2370 (weeks ) Biowin4 (Primary Survey Model) : 3.9990 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6023 Biowin6 (MITI Non-Linear Model): 0.6699 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5455 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): 0.0327 Pa (0.000245 mm Hg) Log Koa (Koawin est ): 9.743 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.18E-005 Octanol/air (Koa) model: 0.00136 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00331 Mackay model : 0.00729 Octanol/air (Koa) model: 0.098 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.9790 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.975 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0053 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 340.6 Log Koc: 2.532 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 = 1.727 (BCF = 53.32) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 6.25E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.329E+005 hours (5539 days) Half-Life from Model Lake : 1.45E+006 hours (6.043E+004 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 0.0851 3.95 1000 Water 18.5 360 1000 Soil 81 720 1000 Sediment 0.41 3.24e+003 0 Persistence Time: 676 hr
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