Try beta.chemspider
- 4 of 4 defined stereocentres
(5S,6R,7S,8R)-5-Acetamido-6,7,8,9-tetrahydroxy-4-oxononanoic acid
CC(=O)N[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)CCC(=O)O
InChI=1S/C11H19NO8/c1-5(14)12-9(6(15)2-3-8(17)18)11(20)10(19)7(16)4-13/h7,9-11,13,16,19-20H,2-4H2,1H3,(H,12,14)(H,17,18)/t7-,9-,10-,11-/m1/s1
IZVFSUJQAOHESA-QCNRFFRDSA-N
CSID:4451042, http://www.chemspider.com/Chemical-Structure.4451042.html (accessed 21:45, Apr 23, 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) = -3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.31 (Adapted Stein & Brown method) Melting Pt (deg C): 237.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-015 (Modified Grain method) Subcooled liquid VP: 3.03E-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): 1e+006 log Kow used: -3.85 (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: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.866E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.85 (KowWin est) Log Kaw used: -21.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.281 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5325 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4789 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5112 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8557 Biowin6 (MITI Non-Linear Model): 0.8628 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0709 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): 4.04E-011 Pa (3.03E-013 mm Hg) Log Koa (Koawin est ): 17.281 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.43E+004 Octanol/air (Koa) model: 4.69E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.7508 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.717 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 : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -3.85 (estimated) Volatilization from Water: Henry LC: 1.81E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.54E+019 hours (2.308E+018 days) Half-Life from Model Lake : 6.043E+020 hours (2.518E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.96e-009 3.43 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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