Try beta.chemspider
- 4 of 5 defined stereocentres
Methyl D-galactopyranuronate
COC(=O)[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O
InChI=1S/C7H12O7/c1-13-7(12)5-3(9)2(8)4(10)6(11)14-5/h2-6,8-11H,1H3/t2-,3+,4+,5-,6?/m0/s1
DICCNWCUKCYGNF-DHVFOXMCSA-N
CSID:2010768, http://www.chemspider.com/Chemical-Structure.2010768.html (accessed 05:37, May 8, 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) = -2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.00 (Adapted Stein & Brown method) Melting Pt (deg C): 128.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-008 (Modified Grain method) Subcooled liquid VP: 2.01E-007 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: -2.44 (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 : 3.37E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.067E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.44 (KowWin est) Log Kaw used: -12.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1102 Biowin2 (Non-Linear Model) : 0.9944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5106 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2844 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1452 Biowin6 (MITI Non-Linear Model): 0.9041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3994 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): 2.68E-005 Pa (2.01E-007 mm Hg) Log Koa (Koawin est ): 10.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.112 Octanol/air (Koa) model: 0.00647 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.802 Mackay model : 0.9 Octanol/air (Koa) model: 0.341 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.0530 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.474 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.851 (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]: Total Kb for pH > 8 at 25 deg C : 1.266E-001 L/mol-sec Kb Half-Life at pH 8: 63.341 days Kb Half-Life at pH 7: 1.734 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.44 (estimated) Volatilization from Water: Henry LC: 3.37E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.507E+011 hours (1.044E+010 days) Half-Life from Model Lake : 2.735E+012 hours (1.139E+011 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 6.66e-007 2.95 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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