Try beta.chemspider
- 11 of 11 defined stereocentres
(2beta,3alpha,4beta,5beta,12beta,22R)-2,3,12,22-Tetrahydroxy-14-methyl-4,5-epoxycholesta-7,9(11)-diene-6,24-dione
C[C@@H]([C@H]1CC[C@@]2([C@@]1([C@@H](C=C3C2=CC(=O)[C@@]45[C@@]3(C[C@@H]([C@H]([C@@H]4O5)O)O)C)O)C)C)[C@@H](CC(=O)C(C)C)O
InChI=1S/C28H40O7/c1-13(2)18(29)11-19(30)14(3)15-7-8-25(4)16-10-22(33)28-24(35-28)23(34)20(31)12-26(28,5)17(16)9-21(32)27(15,25)6/h9-10,13-15,19-21,23-24,30-32,34H,7-8,11-12H2,1-6H3/t14-,15+,19+,20-,21+,23+,24-,25-,26+,27-,28-/m0/s1
YPCQQCSBVYHUNX-VOTXPKCKSA-N
CSID:425082, http://www.chemspider.com/Chemical-Structure.425082.html (accessed 23:10, 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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.38 (Adapted Stein & Brown method) Melting Pt (deg C): 264.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.42E-018 (Modified Grain method) Subcooled liquid VP: 3.56E-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): 4.514 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79190 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.21E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.199E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -15.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.255 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0804 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8571 (months ) Biowin4 (Primary Survey Model) : 2.9926 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4441 Biowin6 (MITI Non-Linear Model): 0.0173 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2696 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): 4.75E-013 Pa (3.56E-015 mm Hg) Log Koa (Koawin est ): 18.255 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.32E+006 Octanol/air (Koa) model: 4.42E+005 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 = 309.6776 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.868 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs 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 : 262.6 Log Koc: 2.419 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 6.893E-006 L/mol-sec Ka Half-Life at pH 7: 3.186E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.350 (BCF = 22.37) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 6.21E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.084E+014 hours (8.684E+012 days) Half-Life from Model Lake : 2.274E+015 hours (9.473E+013 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 0.00926 0.715 1000 Water 15.2 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 0.179 1.3e+004 0 Persistence Time: 1.92e+003 hr
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