Try beta.chemspider
- 4 of 4 defined stereocentres
(5aS,7aR,13aS,13bS)-5a,13a-Dihydroxy-10-(4-methoxyphenyl)-5,5,7a,13b-tetramethyl-1,5a,6,7,7a,13,13a,13b-octahydro-5H,12H-oxepino[4,3-f]pyrano[4,3-b]chromene-3,12(2H)-dione
O=C5O/C(c1ccc(OC)cc1)=C\C=4O[C@]3([C@@](O)([C@@]2([C@](O)(C(OC(=O)CC2)(C)C)CC3)C)CC=45)C
InChI=1S/C27H32O8/c1-23(2)26(30)13-12-25(4)27(31,24(26,3)11-10-21(28)35-23)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,30-31H,10-13,15H2,1-5H3/t24-,25+,26+,27-/m0/s1
DSOGYBQXIUXXBY-YAOOYPAMSA-N
CSID:9515623, http://www.chemspider.com/Chemical-Structure.9515623.html (accessed 14:14, Apr 24, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.77 (Adapted Stein & Brown method) Melting Pt (deg C): 280.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-018 (Modified Grain method) Subcooled liquid VP: 1.2E-015 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): 24.18 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.956 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 : 7.31E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.773E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -13.525 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2699 Biowin2 (Non-Linear Model) : 0.0040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2814 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9067 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6326 Biowin6 (MITI Non-Linear Model): 0.1721 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0238 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): 1.6E-013 Pa (1.2E-015 mm Hg) Log Koa (Koawin est ): 15.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.88E+007 Octanol/air (Koa) model: 569 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 = 165.6844 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.775 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 315.899994 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 5.224 Min 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 : 52.65 Log Koc: 1.721 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 = 0.716 (BCF = 5.198) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 7.31E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.763E+012 hours (7.346E+010 days) Half-Life from Model Lake : 1.923E+013 hours (8.014E+011 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 0.00262 0.0824 1000 Water 33.6 4.32e+003 1000 Soil 66.3 8.64e+003 1000 Sediment 0.114 3.89e+004 0 Persistence Time: 1.51e+003 hr
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