- 5 of 5 defined stereocentres
(6R)-6-[(3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy]heptanoic acid
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC(=O)O)O)O
InChI=1S/C13H24O6/c1-8(5-3-4-6-12(16)17)18-13-11(15)7-10(14)9(2)19-13/h8-11,13-15H,3-7H2,1-2H3,(H,16,17)/t8-,9+,10-,11-,13-/m1/s1
KBTQMAFDKPKMEJ-UYNYGYNWSA-N
CSID:9646210, http://www.chemspider.com/Chemical-Structure.9646210.html (accessed 12:53, Apr 16, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.30 (Adapted Stein & Brown method) Melting Pt (deg C): 159.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.04E-010 (Modified Grain method) Subcooled liquid VP: 2.15E-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): 2528 log Kow used: 1.43 (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 : 3.58E-016 atm-m3/mole Group Method: 8.88E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.300E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -13.835 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3114 Biowin2 (Non-Linear Model) : 0.0074 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2557 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0740 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6137 Biowin6 (MITI Non-Linear Model): 0.2410 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5906 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): 2.87E-006 Pa (2.15E-008 mm Hg) Log Koa (Koawin est ): 15.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05 Octanol/air (Koa) model: 452 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.0387 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.944 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (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: 1.43 (estimated) Volatilization from Water: Henry LC: 3.58E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.719E+012 hours (1.133E+011 days) Half-Life from Model Lake : 2.966E+013 hours (1.236E+012 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 5.62e-007 3.89 1000 Water 27.7 208 1000 Soil 72.2 416 1000 Sediment 0.0594 1.87e+003 0 Persistence Time: 416 hr
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