Try beta.chemspider
1,5-Di-O-acetyl-2,3-di-O-benzoyl-4-thiopentofuranose
CC(=O)OCC1C(C(C(S1)OC(=O)C)OC(=O)c2ccccc2)OC(=O)c3ccccc3
InChI=1S/C23H22O8S/c1-14(24)28-13-18-19(30-21(26)16-9-5-3-6-10-16)20(23(32-18)29-15(2)25)31-22(27)17-11-7-4-8-12-17/h3-12,18-20,23H,13H2,1-2H3
MMEONSVDTKETLE-UHFFFAOYSA-N
CSID:236856, http://www.chemspider.com/Chemical-Structure.236856.html (accessed 01:20, May 3, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.22 (Adapted Stein & Brown method) Melting Pt (deg C): 204.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-010 (Modified Grain method) Subcooled liquid VP: 1.35E-008 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): 3.217 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.283 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.150E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -13.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4822 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7908 (weeks ) Biowin4 (Primary Survey Model) : 4.1119 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9053 Biowin6 (MITI Non-Linear Model): 0.5563 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0302 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): 1.8E-006 Pa (1.35E-008 mm Hg) Log Koa (Koawin est ): 16.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67 Octanol/air (Koa) model: 6.76E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.8990 E-12 cm3/molecule-sec Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.737 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.464E+006 Log Koc: 6.165 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.860E-001 L/mol-sec Kb Half-Life at pH 8: 43.140 days Kb Half-Life at pH 7: 1.181 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.655 (BCF = 45.2) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 1.02E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.229E+012 hours (5.121E+010 days) Half-Life from Model Lake : 1.341E+013 hours (5.587E+011 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 1.62e-006 5.47 1000 Water 16.7 360 1000 Soil 82.9 720 1000 Sediment 0.313 3.24e+003 0 Persistence Time: 776 hr
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