Try beta.chemspider
- 10 of 10 defined stereocentres
(3beta,22alpha)-3,24-Dihydroxy-22,29-epoxyoleana-11,13(18)-dien-29-one
C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5C[C@]6(C[C@@H]([C@@]5(CC[C@]43C)C)OC6=O)C)C)(C)CO)O
InChI=1S/C30H44O4/c1-25-15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(16-25)34-24(25)33/h7-8,20-23,31-32H,9-17H2,1-6H3/t20-,21-,22+,23+,25+,26-,27+,28-,29-,30-/m1/s1
RIARKSMMKCXBML-MTKVKGGCSA-N
CSID:2340006, http://www.chemspider.com/Chemical-Structure.2340006.html (accessed 14:49, 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) = 6.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.61 (Adapted Stein & Brown method) Melting Pt (deg C): 246.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-015 (Modified Grain method) Subcooled liquid VP: 3.01E-013 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): 0.002026 log Kow used: 6.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0035513 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.653E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.73 (KowWin est) Log Kaw used: -6.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0875 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3509 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7388 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6614 Biowin6 (MITI Non-Linear Model): 0.1017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1327 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): 4.01E-011 Pa (3.01E-013 mm Hg) Log Koa (Koawin est ): 13.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.48E+004 Octanol/air (Koa) model: 10.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.6592 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.047 Min Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 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 : 4.661E+004 Log Koc: 4.668 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 = 4.483 (BCF = 3.039e+004) log Kow used: 6.73 (estimated) Volatilization from Water: Henry LC: 3.18E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.986E+005 hours (1.661E+004 days) Half-Life from Model Lake : 4.348E+006 hours (1.812E+005 days) Removal In Wastewater Treatment: Total removal: 93.68 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 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 0.00191 0.417 1000 Water 0.927 4.32e+003 1000 Soil 41.2 8.64e+003 1000 Sediment 57.9 3.89e+004 0 Persistence Time: 1.02e+004 hr
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