Try beta.chemspider
- 4 of 5 defined stereocentres
6-O-[(4-Methylphenyl)sulfonyl]-L-gulopyranose
O=S(=O)(OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)c2ccc(cc2)C
InChI=1S/C13H18O8S/c1-7-2-4-8(5-3-7)22(18,19)20-6-9-10(14)11(15)12(16)13(17)21-9/h2-5,9-17H,6H2,1H3/t9-,10+,11-,12-,13?/m0/s1
LSHLRMMRZJLPQY-DQJFZVCTSA-N
CSID:8218059, http://www.chemspider.com/Chemical-Structure.8218059.html (accessed 07:20, 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) = -1.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.24 (Adapted Stein & Brown method) Melting Pt (deg C): 225.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-014 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 5.543e+004 log Kow used: -1.00 (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 : 3.21E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.373E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.00 (KowWin est) Log Kaw used: -15.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9306 Biowin2 (Non-Linear Model) : 0.4700 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0167 (weeks ) Biowin4 (Primary Survey Model) : 3.8049 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5495 Biowin6 (MITI Non-Linear Model): 0.0662 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5796 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): 3.24E-010 Pa (2.43E-012 mm Hg) Log Koa (Koawin est ): 14.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26E+003 Octanol/air (Koa) model: 187 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 = 102.2553 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.255 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: -1.00 (estimated) Volatilization from Water: Henry LC: 3.21E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.335E+014 hours (1.39E+013 days) Half-Life from Model Lake : 3.638E+015 hours (1.516E+014 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 4.11e-005 2.51 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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