Try beta.chemspider
- 4 of 4 defined stereocentres
(2R,3S,4R,5R)-1,1-Bis(ethylsulfanyl)-2,3,4,5-hexanetetrol
O[C@@H](C(SCC)SCC)[C@@H](O)[C@H](O)[C@H](O)C
InChI=1S/C10H22O4S2/c1-4-15-10(16-5-2)9(14)8(13)7(12)6(3)11/h6-14H,4-5H2,1-3H3/t6-,7-,8+,9-/m1/s1
MKFOCLXLRFQETN-LURQLKTLSA-N
CSID:5559812, http://www.chemspider.com/Chemical-Structure.5559812.html (accessed 19:18, Apr 26, 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) = 0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.74 (Adapted Stein & Brown method) Melting Pt (deg C): 138.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-009 (Modified Grain method) Subcooled liquid VP: 1.74E-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): 5532 log Kow used: 0.60 (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 : 1.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.975E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.60 (KowWin est) Log Kaw used: -11.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.951 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2537 Biowin2 (Non-Linear Model) : 0.9744 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2415 (weeks ) Biowin4 (Primary Survey Model) : 3.9754 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3989 Biowin6 (MITI Non-Linear Model): 0.3004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3512 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): 2.32E-006 Pa (1.74E-008 mm Hg) Log Koa (Koawin est ): 11.951 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29 Octanol/air (Koa) model: 0.219 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 0.946 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.3782 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.2 Log Koc: 1.547 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: 0.60 (estimated) Volatilization from Water: Henry LC: 1.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.833E+009 hours (3.68E+008 days) Half-Life from Model Lake : 9.636E+010 hours (4.015E+009 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000139 1.26 1000 Water 37 360 1000 Soil 62.9 720 1000 Sediment 0.0703 3.24e+003 0 Persistence Time: 592 hr
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