Try beta.chemspider
- 5 of 5 defined stereocentres
(2R,3R,4S,4aS,10bS)-2-[(Butyryloxy)methyl]-3,8,10-trihydroxy-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-4-yl butyrate
O=C(O[C@@H]2[C@H]3OC(=O)c1c(c(O)c(OC)c(O)c1)[C@@H]3O[C@H](COC(=O)CCC)[C@H]2O)CCC
InChI=1S/C22H28O11/c1-4-6-13(24)30-9-12-16(26)20(32-14(25)7-5-2)21-19(31-12)15-10(22(28)33-21)8-11(23)18(29-3)17(15)27/h8,12,16,19-21,23,26-27H,4-7,9H2,1-3H3/t12-,16-,19+,20+,21+/m1/s1
DTBQMGVJHKDAMU-JXFSUPPXSA-N
CSID:9298627, http://www.chemspider.com/Chemical-Structure.9298627.html (accessed 02:47, May 21, 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) = 0.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.78 (Adapted Stein & Brown method) Melting Pt (deg C): 263.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-016 (Modified Grain method) Subcooled liquid VP: 7.76E-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): 1723 log Kow used: 0.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1279.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.797E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.39 (KowWin est) Log Kaw used: -24.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.753 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2220 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7905 (weeks ) Biowin4 (Primary Survey Model) : 4.1350 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1325 Biowin6 (MITI Non-Linear Model): 0.8330 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5533 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): 1.03E-011 Pa (7.76E-014 mm Hg) Log Koa (Koawin est ): 24.753 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.9E+005 Octanol/air (Koa) model: 1.39E+012 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 = 258.5563 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.785 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 872.2 Log Koc: 2.941 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: 0.39 (estimated) Volatilization from Water: Henry LC: 1.06E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.195E+023 hours (4.981E+021 days) Half-Life from Model Lake : 1.304E+024 hours (5.434E+022 days) Removal In Wastewater Treatment: Total removal: 1.86 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 5.12e-012 0.993 1000 Water 37.7 360 1000 Soil 62.2 720 1000 Sediment 0.0706 3.24e+003 0 Persistence Time: 587 hr
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