Try beta.chemspider
- 4 of 4 defined stereocentres
(2R,3R,4S,5R)-2,3,4,5-Tetrahydroxy-6-(octylamino)-6-oxohexyl acetate
O=C(NCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)C
InChI=1S/C16H31NO7/c1-3-4-5-6-7-8-9-17-16(23)15(22)14(21)13(20)12(19)10-24-11(2)18/h12-15,19-22H,3-10H2,1-2H3,(H,17,23)/t12-,13-,14+,15-/m1/s1
PGTPABUQKRKGFZ-APIJFGDWSA-N
CSID:8840827, http://www.chemspider.com/Chemical-Structure.8840827.html (accessed 10:15, Apr 26, 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) = 0.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.25 (Adapted Stein & Brown method) Melting Pt (deg C): 231.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.93E-015 (Modified Grain method) Subcooled liquid VP: 8.29E-013 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): 1088 log Kow used: 0.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.083E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.89 (KowWin est) Log Kaw used: -12.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.274 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7089 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4512 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5649 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9810 Biowin6 (MITI Non-Linear Model): 0.9460 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0388 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): 1.11E-010 Pa (8.29E-013 mm Hg) Log Koa (Koawin est ): 13.274 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.71E+004 Octanol/air (Koa) model: 4.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.4124 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.596 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 22.51 Log Koc: 1.352 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.208E-001 L/mol-sec Kb Half-Life at pH 8: 66.387 days Kb Half-Life at pH 7: 1.818 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.89 (estimated) Volatilization from Water: Henry LC: 1.01E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.084E+011 hours (4.515E+009 days) Half-Life from Model Lake : 1.182E+012 hours (4.925E+010 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.265 3.19 1000 Water 35.6 208 1000 Soil 64.1 416 1000 Sediment 0.0659 1.87e+003 0 Persistence Time: 312 hr
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