Try beta.chemspider
- 5 of 5 defined stereocentres
1-Naphthyl alpha-D-glucopyranosiduronic acid
O=C(O)[C@H]3O[C@H](Oc1cccc2c1cccc2)[C@H](O)[C@@H](O)[C@@H]3O
InChI=1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/t11-,12-,13+,14-,16-/m0/s1
KEQWBZWOGRCILF-HAFSJTIUSA-N
CSID:8601558, http://www.chemspider.com/Chemical-Structure.8601558.html (accessed 16:56, May 21, 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) = 0.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.46 (Adapted Stein & Brown method) Melting Pt (deg C): 229.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.28E-015 (Modified Grain method) Subcooled liquid VP: 1.29E-012 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): 4422 log Kow used: 0.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1245e+005 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 : 1.22E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.891E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.84 (KowWin est) Log Kaw used: -17.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9285 Biowin2 (Non-Linear Model) : 0.7817 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2691 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2269 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7403 Biowin6 (MITI Non-Linear Model): 0.2378 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8712 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): 1.72E-010 Pa (1.29E-012 mm Hg) Log Koa (Koawin est ): 18.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E+004 Octanol/air (Koa) model: 3.4E+005 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 = 251.4081 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.511 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: 0.84 (estimated) Volatilization from Water: Henry LC: 1.22E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.589E+015 hours (3.579E+014 days) Half-Life from Model Lake : 9.37E+016 hours (3.904E+015 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 4.36e-006 1.02 1000 Water 32 208 1000 Soil 68 416 1000 Sediment 0.0587 1.87e+003 0 Persistence Time: 397 hr
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