Try beta.chemspider
- 6 of 9 defined stereocentres
1-O-{[(5S)-4-(Acetoxymethyl)-1-oxo-2a,4a,5,7b-tetrahydro-1H-2,6-dioxacyclopenta[cd]inden-5-yl]acetyl}-beta-D-allopyranose
CC(=O)OCC1=CC2C3C1[C@@H](OC=C3C(=O)O2)CC(=O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O
InChI=1S/C20H24O12/c1-7(22)28-5-8-2-11-15-9(19(27)30-11)6-29-10(14(8)15)3-13(23)32-20-18(26)17(25)16(24)12(4-21)31-20/h2,6,10-12,14-18,20-21,24-26H,3-5H2,1H3/t10-,11?,12+,14?,15?,16+,17+,18+,20-/m0/s1
IJMNMNWTGAYYJM-FILYEMMGSA-N
CSID:4474805, http://www.chemspider.com/Chemical-Structure.4474805.html (accessed 07:02, 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) = -3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.39 (Adapted Stein & Brown method) Melting Pt (deg C): 272.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-018 (Modified Grain method) Subcooled liquid VP: 9.35E-016 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): 8.872e+005 log Kow used: -3.30 (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: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.191E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.30 (KowWin est) Log Kaw used: -20.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.084 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9930 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2337 (weeks ) Biowin4 (Primary Survey Model) : 4.3745 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.3061 Biowin6 (MITI Non-Linear Model): 0.6661 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5746 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): 1.25E-013 Pa (9.35E-016 mm Hg) Log Koa (Koawin est ): 17.084 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41E+007 Octanol/air (Koa) model: 2.98E+004 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 = 227.4719 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.564 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.687500 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 33.894 Min 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 : 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: -3.30 (estimated) Volatilization from Water: Henry LC: 1.01E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.238E+019 hours (5.16E+017 days) Half-Life from Model Lake : 1.351E+020 hours (5.629E+018 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 4.33e-006 0.376 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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