Try beta.chemspider
- 5 of 5 defined stereocentres
(3R,3'R,4R,6'S,7S)-6',7-Dimethyl-6,8-dioxo-3',4,4',5',6,6',7,8-octahydrospiro[isochromene-3,2'-pyran]-3',4,7-triyl triacetate
O=C(O[C@H]3[C@]2(O\C=C/1\C(=O)[C@@](OC(=O)C)(C(=O)\C=C\1[C@H]2OC(=O)C)C)O[C@@H](C)CC3)C
InChI=1S/C21H24O10/c1-10-6-7-17(28-11(2)22)21(30-10)19(29-12(3)23)14-8-16(25)20(5,31-13(4)24)18(26)15(14)9-27-21/h8-10,17,19H,6-7H2,1-5H3/t10-,17+,19+,20-,21-/m0/s1
FHJLYQODAHDGIV-YNDOHWJBSA-N
CSID:9319709, http://www.chemspider.com/Chemical-Structure.9319709.html (accessed 14:46, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.10 (Adapted Stein & Brown method) Melting Pt (deg C): 208.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-010 (Modified Grain method) Subcooled liquid VP: 3.25E-008 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): 7.977 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 500.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.613E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -16.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.566 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0134 Biowin2 (Non-Linear Model) : 0.1033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1688 (months ) Biowin4 (Primary Survey Model) : 3.5342 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9099 Biowin6 (MITI Non-Linear Model): 0.4390 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2817 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): 4.33E-006 Pa (3.25E-008 mm Hg) Log Koa (Koawin est ): 19.566 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.692 Octanol/air (Koa) model: 9.04E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 316.2128 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.354 Min 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): 0.972 (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]: Total Kb for pH > 8 at 25 deg C : 5.171E-002 L/mol-sec Kb Half-Life at pH 8: 155.132 days Kb Half-Life at pH 7: 4.247 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.425 (BCF = 26.61) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 3.82E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.202E+015 hours (1.334E+014 days) Half-Life from Model Lake : 3.493E+016 hours (1.455E+015 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 7.87e-011 0.457 1000 Water 12.2 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.177 1.3e+004 0 Persistence Time: 2.56e+003 hr
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