Try beta.chemspider
- 4 of 4 defined stereocentres
(5R,7R,8S,9R)-8,9-Dihydroxy-7-(hydroxymethyl)-6-oxa-1-thia-3-azaspiro[4.4]nonane-2,4-dione
O=C2NC(=O)S[C@@]21O[C@@H]([C@@H](O)[C@H]1O)CO
InChI=1S/C7H9NO6S/c9-1-2-3(10)4(11)7(14-2)5(12)8-6(13)15-7/h2-4,9-11H,1H2,(H,8,12,13)/t2-,3-,4-,7-/m1/s1
VBPLDJLBHSMRLL-WVQVIYPNSA-N
CSID:8927535, http://www.chemspider.com/Chemical-Structure.8927535.html (accessed 12:10, Jul 6, 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) = -0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.89 (Adapted Stein & Brown method) Melting Pt (deg C): 239.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-015 (Modified Grain method) Subcooled liquid VP: 2.48E-013 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): 1.275e+005 log Kow used: -0.76 (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: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.95E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.913E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.76 (KowWin est) Log Kaw used: -13.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.786 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5805 Biowin2 (Non-Linear Model) : 0.1062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9385 (weeks ) Biowin4 (Primary Survey Model) : 3.7336 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6516 Biowin6 (MITI Non-Linear Model): 0.2851 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7872 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): 3.31E-011 Pa (2.48E-013 mm Hg) Log Koa (Koawin est ): 12.786 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07E+004 Octanol/air (Koa) model: 1.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.2195 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.324 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: -0.76 (estimated) Volatilization from Water: Henry LC: 6.95E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.292E+012 hours (5.383E+010 days) Half-Life from Model Lake : 1.409E+013 hours (5.873E+011 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 0.0774 4.65 1000 Water 40 360 1000 Soil 59.9 720 1000 Sediment 0.0732 3.24e+003 0 Persistence Time: 535 hr
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