Try beta.chemspider
- 5 of 6 defined stereocentres
(2S,3S)-4-[(2R,3S,4S)-3,4-Dihydroxy-2-(hydroxymethyl)tetrahydro-1-selenopheniumyl]-1,3-dihydroxy-2-butanyl sulfate
[O-]S(=O)(=O)O[C@@H](CO)[C@H](O)C[Se+]1[C@H](CO)[C@@H](O)[C@H](O)C1
InChI=1S/C9H18O9SSe/c10-1-7(18-19(15,16)17)5(12)3-20-4-6(13)9(14)8(20)2-11/h5-14H,1-4H2/t5-,6-,7+,8-,9+,20?/m1/s1
MNKLUXFUQDWBAR-CKEAQHIUSA-N
CSID:8627825, http://www.chemspider.com/Chemical-Structure.8627825.html (accessed 00:53, 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) = -7.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.39 (Adapted Stein & Brown method) Melting Pt (deg C): 252.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.94E-017 (Modified Grain method) Subcooled liquid VP: 2.94E-014 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: -7.39 (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 : 5.09E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.000E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -7.39 (KowWin est) Log Kaw used: -18.682 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.292 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3592 Biowin2 (Non-Linear Model) : 0.9597 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1543 (weeks ) Biowin4 (Primary Survey Model) : 3.9435 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4846 Biowin6 (MITI Non-Linear Model): 0.0723 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2445 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): 3.92E-012 Pa (2.94E-014 mm Hg) Log Koa (Koawin est ): 11.292 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.65E+005 Octanol/air (Koa) model: 0.0481 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.794 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.7051 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.997 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 : 37.31 Log Koc: 1.572 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: -7.39 (estimated) Volatilization from Water: Henry LC: 5.09E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.249E+017 hours (9.371E+015 days) Half-Life from Model Lake : 2.453E+018 hours (1.022E+017 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 6.18e-006 1.99 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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