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6-O-[(4-Methylphenyl)sulfonyl]hexose
Cc1ccc(cc1)S(=O)(=O)OCC(C(C(C(C=O)O)O)O)O
InChI=1S/C13H18O8S/c1-8-2-4-9(5-3-8)22(19,20)21-7-11(16)13(18)12(17)10(15)6-14/h2-6,10-13,15-18H,7H2,1H3
NCJLNPUSKXXYSV-UHFFFAOYSA-N
CSID:3445856, http://www.chemspider.com/Chemical-Structure.3445856.html (accessed 04:27, 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) = -0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.22 (Adapted Stein & Brown method) Melting Pt (deg C): 222.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-014 (Modified Grain method) Subcooled liquid VP: 3.56E-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): 4.753e+004 log Kow used: -0.93 (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: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.508E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.93 (KowWin est) Log Kaw used: -12.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.171 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5626 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0477 (weeks ) Biowin4 (Primary Survey Model) : 4.0113 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6945 Biowin6 (MITI Non-Linear Model): 0.6111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0988 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): 4.75E-010 Pa (3.56E-012 mm Hg) Log Koa (Koawin est ): 11.171 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.32E+003 Octanol/air (Koa) model: 0.0364 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.744 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.7290 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.551 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: -0.93 (estimated) Volatilization from Water: Henry LC: 1.94E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.518E+010 hours (2.299E+009 days) Half-Life from Model Lake : 6.02E+011 hours (2.508E+010 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 0.111 3.1 1000 Water 41.2 360 1000 Soil 58.6 720 1000 Sediment 0.0754 3.24e+003 0 Persistence Time: 493 hr
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