Try beta.chemspider
- 6 of 6 defined stereocentres
3-Methoxyphenyl (6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)Oc2cccc(c2)OC)O
InChI=1S/C18H25NO10/c1-9(21)19-14-12(22)7-18(17(25)26,29-16(14)15(24)13(23)8-20)28-11-5-3-4-10(6-11)27-2/h3-6,12-16,20,22-24H,7-8H2,1-2H3,(H,19,21)(H,25,26)/t12-,13+,14+,15+,16+,18+/m0/s1
FFQZDUPSNPAFTE-DGYIVEFISA-N
CSID:164283, http://www.chemspider.com/Chemical-Structure.164283.html (accessed 05:24, Jul 9, 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) = -2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.18 (Adapted Stein & Brown method) Melting Pt (deg C): 291.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-020 (Modified Grain method) Subcooled liquid VP: 3.68E-017 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): 1.785e+005 log Kow used: -2.18 (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 : 2.10E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.228E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.18 (KowWin est) Log Kaw used: -25.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2001 Biowin2 (Non-Linear Model) : 0.9861 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8944 (weeks ) Biowin4 (Primary Survey Model) : 4.3483 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9270 Biowin6 (MITI Non-Linear Model): 0.5263 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0977 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): 4.91E-015 Pa (3.68E-017 mm Hg) Log Koa (Koawin est ): 22.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.11E+008 Octanol/air (Koa) model: 1.89E+010 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 = 276.3084 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.871 Min 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: -2.18 (estimated) Volatilization from Water: Henry LC: 2.1E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.682E+023 hours (2.368E+022 days) Half-Life from Model Lake : 6.199E+024 hours (2.583E+023 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 2.56e-009 0.929 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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