Try beta.chemspider
- 9 of 9 defined stereocentres
(1S,9S,10S,11S,12S,13S,14R)-11,12,14-Trihydroxy-7,9-dimethoxy-13-methyl-12-{[(2R,3S)-3-methyl-2-oxiranyl]carbonyl}-15-oxatetracyclo[8.4.1.0~1,10~.0~3,8~]pentadeca-3,5,7-trien-2-one
C[C@H]1[C@H]([C@@]23C(=O)c4cccc(c4[C@@H]([C@@]2(O3)[C@H]([C@@]1(C(=O)[C@H]5[C@@H](O5)C)O)O)OC)OC)O
InChI=1S/C21H24O9/c1-8-14(22)20-15(23)10-6-5-7-11(27-3)12(10)17(28-4)21(20,30-20)18(25)19(8,26)16(24)13-9(2)29-13/h5-9,13-14,17-18,22,25-26H,1-4H3/t8-,9-,13+,14+,17-,18-,19+,20+,21+/m0/s1
WWNXYRCJJRRWAQ-ALCXHWRFSA-N
CSID:357559, http://www.chemspider.com/Chemical-Structure.357559.html (accessed 07:36, 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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.92 (Adapted Stein & Brown method) Melting Pt (deg C): 238.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-015 (Modified Grain method) Subcooled liquid VP: 2.68E-013 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): 43.54 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2761e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.73E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.664E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -16.714 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.724 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5834 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8246 (months ) Biowin4 (Primary Survey Model) : 3.0432 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5004 Biowin6 (MITI Non-Linear Model): 0.0245 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6528 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): 3.57E-011 Pa (2.68E-013 mm Hg) Log Koa (Koawin est ): 18.724 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4E+004 Octanol/air (Koa) model: 1.3E+006 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 = 190.4428 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.674 Hrs Ozone Reaction: No Ozone Reaction Estimation 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]: Total Ka (acid-catalyzed) at 25 deg C : 7.450E-006 L/mol-sec Ka Half-Life at pH 7: 2.948E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.011 (BCF = 1.025) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 4.73E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.538E+015 hours (1.058E+014 days) Half-Life from Model Lake : 2.769E+016 hours (1.154E+015 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 1.79e-005 1.35 1000 Water 22.9 1.44e+003 1000 Soil 77 2.88e+003 1000 Sediment 0.0917 1.3e+004 0 Persistence Time: 1.9e+003 hr
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