- Double-bond stereo
- 5 of 7 defined stereocentres
1-C-{(2R,4E)-5-(Methylsulfinyl)-1-oxo-1-[(sulfooxy)amino]-4-penten-2-yl}-1-thio-beta-D-glucopyranose
CS(=O)/C=C/CC(C(=O)NOS(=O)(=O)O)[C@@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)S
InChI=1S/C12H21NO11S3/c1-26(19)4-2-3-6(11(18)13-24-27(20,21)22)12(25)10(17)9(16)8(15)7(5-14)23-12/h2,4,6-10,14-17,25H,3,5H2,1H3,(H,13,18)(H,20,21,22)/b4-2+/t6?,7-,8-,9+,10-,12+,26?/m1/s1
URMYQRGDHJRORU-IPQUCONDSA-N
CSID:4947050, http://www.chemspider.com/Chemical-Structure.4947050.html (accessed 16:54, Dec 1, 2023)
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) = -6.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 757.78 (Adapted Stein & Brown method) Melting Pt (deg C): 333.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.46E-024 (Modified Grain method) Subcooled liquid VP: 2.93E-020 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: -6.59 (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: Thiols(mercaptans) Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.52E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.620E-030 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.59 (KowWin est) Log Kaw used: -29.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.143 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6362 Biowin2 (Non-Linear Model) : 0.0166 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6205 (weeks-months) Biowin4 (Primary Survey Model) : 3.5510 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1934 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5930 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): 3.91E-018 Pa (2.93E-020 mm Hg) Log Koa (Koawin est ): 23.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.68E+011 Octanol/air (Koa) model: 3.41E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.7678 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 245.3678 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.540 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.523 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] 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: -6.59 (estimated) Volatilization from Water: Henry LC: 4.52E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.752E+028 hours (1.147E+027 days) Half-Life from Model Lake : 3.003E+029 hours (1.251E+028 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 5.42e-011 1.06 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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