Try beta.chemspider
- 6 of 6 defined stereocentres
(2S,4aR,6R,7S,8S,8aR)-6-(Hydroxymethyl)-2-[(methylsulfonyl)methyl]hexahydro-4aH-pyrano[2,3-b][1,4]dioxine-7,8-diol
O=S(=O)(C)C[C@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2OC1)CO
InChI=1S/C10H18O8S/c1-19(14,15)4-5-3-16-10-9(17-5)8(13)7(12)6(2-11)18-10/h5-13H,2-4H2,1H3/t5-,6+,7+,8-,9+,10+/m0/s1
SNOQXQZJYBAJSD-LZISRMJESA-N
CSID:8693563, http://www.chemspider.com/Chemical-Structure.8693563.html (accessed 16:28, Jun 14, 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) = -3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.40 (Adapted Stein & Brown method) Melting Pt (deg C): 194.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.45E-012 (Modified Grain method) Subcooled liquid VP: 3.28E-010 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: -3.02 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.139E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.02 (KowWin est) Log Kaw used: -16.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0396 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9938 (weeks ) Biowin4 (Primary Survey Model) : 3.7765 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5061 Biowin6 (MITI Non-Linear Model): 0.0449 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5517 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): 4.37E-008 Pa (3.28E-010 mm Hg) Log Koa (Koawin est ): 13.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 68.6 Octanol/air (Koa) model: 23.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.4599 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.229 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: -3.02 (estimated) Volatilization from Water: Henry LC: 2.48E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.078E+015 hours (1.699E+014 days) Half-Life from Model Lake : 4.448E+016 hours (1.853E+015 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 2.04e-008 2.46 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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