Try beta.chemspider
- 11 of 11 defined stereocentres
(6beta,11alpha,12alpha,17alpha)-6-Hydroxy-11,12:13,28-diepoxyoleanane-3,28-dione
C[C@]12CCC(=O)C([C@@H]1[C@@H](C[C@@]3([C@@H]2[C@H]4[C@H](O4)[C@@]56[C@]3(CC[C@@]7([C@H]5CC(CC7)(C)C)C(=O)O6)C)C)O)(C)C
InChI=1S/C30H44O5/c1-24(2)10-12-29-13-11-28(7)27(6)14-16(31)20-25(3,4)18(32)8-9-26(20,5)21(27)19-22(34-19)30(28,17(29)15-24)35-23(29)33/h16-17,19-22,31H,8-15H2,1-7H3/t16-,17-,19+,20+,21-,22+,26+,27-,28+,29+,30-/m1/s1
BJHPXVYFOSPVSF-PQYJJHRASA-N
CSID:9765942, http://www.chemspider.com/Chemical-Structure.9765942.html (accessed 13:15, May 13, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.57 (Adapted Stein & Brown method) Melting Pt (deg C): 241.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-014 (Modified Grain method) Subcooled liquid VP: 2.35E-012 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): 0.2441 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021615 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.64E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.795E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -11.722 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7783 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9123 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4008 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6030 Biowin6 (MITI Non-Linear Model): 0.0375 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1285 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): 3.13E-010 Pa (2.35E-012 mm Hg) Log Koa (Koawin est ): 16.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.57E+003 Octanol/air (Koa) model: 7.62E+003 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 = 44.2134 E-12 cm3/molecule-sec Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.903 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 : 7048 Log Koc: 3.848 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 = 2.975 (BCF = 943.2) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 4.64E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.778E+010 hours (1.157E+009 days) Half-Life from Model Lake : 3.03E+011 hours (1.263E+010 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 0.0195 5.81 1000 Water 3.98 4.32e+003 1000 Soil 84.5 8.64e+003 1000 Sediment 11.5 3.89e+004 0 Persistence Time: 6.97e+003 hr
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