Try beta.chemspider
- 8 of 8 defined stereocentres
(2S,3R,3aS,4R,4'S,5'R,6S,7aR)-3,4,4'-Trihydroxy-3,5'-bis(hydroxymethyl)decahydro-3H-spiro[1-benzofuran-2,2'-pyran]-6-carboxylic acid
O=C(O)[C@H]3C[C@@H](O)[C@H]2[C@H](O[C@]1(OC[C@H]([C@@H](O)C1)CO)[C@]2(O)CO)C3
InChI=1S/C15H24O9/c16-4-8-5-23-15(3-10(8)19)14(22,6-17)12-9(18)1-7(13(20)21)2-11(12)24-15/h7-12,16-19,22H,1-6H2,(H,20,21)/t7-,8+,9+,10-,11+,12-,14-,15-/m0/s1
YCATYHRROQAZDN-SFLVWTQSSA-N
CSID:9232326, http://www.chemspider.com/Chemical-Structure.9232326.html (accessed 10:28, Jun 16, 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) = -2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.48 (Adapted Stein & Brown method) Melting Pt (deg C): 240.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.52E-016 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 1e+006 log Kow used: -2.14 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.364E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.14 (KowWin est) Log Kaw used: -18.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.471 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2267 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9923 (weeks ) Biowin4 (Primary Survey Model) : 3.9222 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8921 Biowin6 (MITI Non-Linear Model): 0.3170 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1796 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): 2.71E-011 Pa (2.03E-013 mm Hg) Log Koa (Koawin est ): 16.471 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+005 Octanol/air (Koa) model: 7.26E+003 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 = 83.1332 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.544 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: -2.14 (estimated) Volatilization from Water: Henry LC: 5.99E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.824E+017 hours (7.601E+015 days) Half-Life from Model Lake : 1.99E+018 hours (8.292E+016 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 9.89e-007 3.09 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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