Try beta.chemspider
- 5 of 5 defined stereocentres
(1S,2R,3S)-1-[(2R,3S)-3-Acetoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1,2,3-heptanetriyl triacetate
CCCC[C@@H]([C@H]([C@@H]([C@H]1[C@H](C=CC(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI=1S/C20H28O10/c1-6-7-8-15(26-11(2)21)18(28-13(4)23)20(29-14(5)24)19-16(27-12(3)22)9-10-17(25)30-19/h9-10,15-16,18-20H,6-8H2,1-5H3/t15-,16-,18+,19+,20-/m0/s1
MORVXKHVGBWREP-UFHDJZAFSA-N
CSID:8563289, http://www.chemspider.com/Chemical-Structure.8563289.html (accessed 15:30, Apr 25, 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) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.59 (Adapted Stein & Brown method) Melting Pt (deg C): 101.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-008 (Modified Grain method) Subcooled liquid VP: 1.27E-007 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): 191.3 log Kow used: 1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 148.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.660E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -12.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5229 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2518 (days-weeks ) Biowin4 (Primary Survey Model) : 4.6435 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1918 Biowin6 (MITI Non-Linear Model): 0.9635 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4920 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): 1.69E-005 Pa (1.27E-007 mm Hg) Log Koa (Koawin est ): 13.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.177 Octanol/air (Koa) model: 6.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.865 Mackay model : 0.934 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.1929 E-12 cm3/molecule-sec Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.361 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.971E+005 Log Koc: 5.473 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 = 0.226 (BCF = 1.683) log Kow used: 1.20 (estimated) Volatilization from Water: Henry LC: 1.49E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.133E+010 hours (3.389E+009 days) Half-Life from Model Lake : 8.873E+011 hours (3.697E+010 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 3.96e-006 5.26 1000 Water 29.7 208 1000 Soil 70.3 416 1000 Sediment 0.0586 1.87e+003 0 Persistence Time: 407 hr
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