- 6 of 7 defined stereocentres
(1R,7S,11S,19S,20R,23R)-5,15,19,23-Tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.0~2,18~.0~4,16~.0~6,14~.0~7,11~]tricosa-2(18),4(16),5,14-tetraene-3,9,17-trione
C[C@@H]1[C@]2([C@@H](C[C@@H](O1)C3=C2C(=O)c4c(c(c5c(c4O)C(O[C@@H]6[C@H]5OC(=O)C6)C)O)C3=O)O)O
InChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,25,27,29H,3-4H2,1-2H3/t5?,6-,7-,8+,9-,21-,22-/m1/s1
ONQCWTVJMHJRFM-NWVAQQJZSA-N
CSID:389970, http://www.chemspider.com/Chemical-Structure.389970.html (accessed 19:33, Mar 28, 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) = -1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.33 (Adapted Stein & Brown method) Melting Pt (deg C): 295.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.77E-020 (Modified Grain method) Subcooled liquid VP: 9.14E-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): 1.046e+005 log Kow used: -1.44 (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: Esters Phenols Vinyl/Allyl Ethers Quinone/Hydroquinone Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.51E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.903E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.44 (KowWin est) Log Kaw used: -22.575 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.135 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2355 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3556 (weeks-months) Biowin4 (Primary Survey Model) : 3.4270 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4000 Biowin6 (MITI Non-Linear Model): 0.0291 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5056 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): 1.22E-014 Pa (9.14E-017 mm Hg) Log Koa (Koawin est ): 21.135 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.46E+008 Octanol/air (Koa) model: 3.35E+008 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 = 158.1765 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.811 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 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: -1.44 (estimated) Volatilization from Water: Henry LC: 6.51E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.896E+021 hours (7.9E+019 days) Half-Life from Model Lake : 2.068E+022 hours (8.618E+020 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 1.96e-007 1.52 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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