Try beta.chemspider
- 7 of 7 defined stereocentres
(1S,2S,3S,6R,8R,9S,10R)-2-Benzoyl-1,3,8,10-tetrahydroxy-9-(4-methoxy-2-oxo-2H-pyran-6-yl)-5-oxatricyclo[4.3.1.0~3,8~]decan-4-one
COC=1\C=C(/OC(=O)C=1)[C@@H]3[C@]5(O)C[C@H]4OC(=O)[C@]5(O)[C@@H](C(=O)c2ccccc2)[C@]3(O)[C@@H]4O
InChI=1S/C22H20O10/c1-30-11-7-12(31-14(23)8-11)16-20(27)9-13-18(25)21(16,28)17(22(20,29)19(26)32-13)15(24)10-5-3-2-4-6-10/h2-8,13,16-18,25,27-29H,9H2,1H3/t13-,16-,17+,18-,20-,21+,22-/m1/s1
CTBBEXWJRAPJIZ-VHPBLNRZSA-N
CSID:19978603, http://www.chemspider.com/Chemical-Structure.19978603.html (accessed 10:56, Apr 23, 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) = -3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.00 (Adapted Stein & Brown method) Melting Pt (deg C): 292.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-020 (Modified Grain method) Subcooled liquid VP: 2.94E-017 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: -3.42 (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 : 5.08E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.801E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.42 (KowWin est) Log Kaw used: -14.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.263 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2788 Biowin2 (Non-Linear Model) : 0.2179 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0120 (months ) Biowin4 (Primary Survey Model) : 3.3066 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6841 Biowin6 (MITI Non-Linear Model): 0.1103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7871 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.92E-015 Pa (2.94E-017 mm Hg) Log Koa (Koawin est ): 11.263 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.65E+008 Octanol/air (Koa) model: 0.045 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.783 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.6403 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.663 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 26.325001 E-17 cm3/molecule-sec Half-Life = 0.044 Days (at 7E11 mol/cm3) Half-Life = 1.045 Hrs 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: -3.42 (estimated) Volatilization from Water: Henry LC: 5.08E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.43E+013 hours (1.012E+012 days) Half-Life from Model Lake : 2.65E+014 hours (1.104E+013 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 0.0376 0.584 1000 Water 55.9 1.44e+003 1000 Soil 43.9 2.88e+003 1000 Sediment 0.109 1.3e+004 0 Persistence Time: 723 hr
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