Try beta.chemspider
- 3 of 3 defined stereocentres
3,4-Anhydro-1,2-bis-O-(methoxymethyl)-5-O-[(4-methylphenyl)sulfonyl]-D-arabinitol
Cc1ccc(cc1)S(=O)(=O)OC[C@@H]2[C@@H](O2)[C@@H](COCOC)OCOC
InChI=1S/C16H24O8S/c1-12-4-6-13(7-5-12)25(17,18)23-9-15-16(24-15)14(22-11-20-3)8-21-10-19-2/h4-7,14-16H,8-11H2,1-3H3/t14-,15-,16+/m1/s1
GRRDOBPRRNBTTP-OAGGEKHMSA-N
CSID:10146620, http://www.chemspider.com/Chemical-Structure.10146620.html (accessed 08:39, Jul 12, 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) = -0.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.36 (Adapted Stein & Brown method) Melting Pt (deg C): 184.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.87E-009 (Modified Grain method) Subcooled liquid VP: 4.55E-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): 6516 log Kow used: -0.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13894 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.502E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.21 (KowWin est) Log Kaw used: -13.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.673 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1138 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2491 (months ) Biowin4 (Primary Survey Model) : 3.1874 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1533 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3458 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.07E-005 Pa (4.55E-007 mm Hg) Log Koa (Koawin est ): 13.673 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0495 Octanol/air (Koa) model: 11.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.641 Mackay model : 0.798 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.1521 E-12 cm3/molecule-sec Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.550 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.72 (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 Ka (acid-catalyzed) at 25 deg C : 1.498E-004 L/mol-sec Ka Half-Life at pH 7: 1465.791 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.21 (estimated) Volatilization from Water: Henry LC: 3.2E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.55E+012 hours (1.479E+011 days) Half-Life from Model Lake : 3.872E+013 hours (1.614E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.27e-008 7.1 1000 Water 49.1 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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