Try beta.chemspider
- 6 of 6 defined stereocentres
(11beta,15beta)-17-(3-Furyl)-6,11,15-trihydroxy-4,4,8,10,14-pentamethylgona-1,5,13(17)-triene-3,7-dione
C[C@]12C=CC(=O)C(C1=C(C(=O)[C@@]3([C@@H]2[C@H](CC4=C(C[C@H]([C@]43C)O)c5ccoc5)O)C)O)(C)C
InChI=1S/C26H30O6/c1-23(2)17(28)6-8-24(3)20-16(27)11-15-14(13-7-9-32-12-13)10-18(29)25(15,4)26(20,5)22(31)19(30)21(23)24/h6-9,12,16,18,20,27,29-30H,10-11H2,1-5H3/t16-,18+,20+,24+,25-,26-/m0/s1
XXFWAJSCCSMNPP-FTGJQZKBSA-N
CSID:17628002, http://www.chemspider.com/Chemical-Structure.17628002.html (accessed 11:04, Apr 29, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.70 (Adapted Stein & Brown method) Melting Pt (deg C): 258.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-017 (Modified Grain method) Subcooled liquid VP: 1.04E-014 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): 2.833 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1353 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.008E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -9.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2929 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8166 (months ) Biowin4 (Primary Survey Model) : 2.9452 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5128 Biowin6 (MITI Non-Linear Model): 0.0370 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8392 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): 1.39E-012 Pa (1.04E-014 mm Hg) Log Koa (Koawin est ): 13.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E+006 Octanol/air (Koa) model: 3.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 330.3598 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.311 Min Ozone Reaction: OVERALL Ozone Rate Constant = 89.075005 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.526 Min 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 : 936.7 Log Koc: 2.972 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 = 1.819 (BCF = 65.86) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 3.1E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.955E+008 hours (1.648E+007 days) Half-Life from Model Lake : 4.315E+009 hours (1.798E+008 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 0.00668 0.221 1000 Water 15.1 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 0.728 1.3e+004 0 Persistence Time: 1.57e+003 hr
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