- 8 of 9 defined stereocentres
(3beta,15alpha,17xi)-3-Hydroxy-15,28-epoxyolean-12-en-28-one
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3([C@@H]5CC6([C@H]4CC(CC6)(C)C)C(=O)O5)C)C)(C)C)O
InChI=1S/C30H46O3/c1-25(2)14-15-30-17-23(33-24(30)32)29(7)18(19(30)16-25)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,29)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,27-,28+,29-,30?/m0/s1
ORQLPVMJIRDKMP-OOKKTPIGSA-N
CSID:149444, http://www.chemspider.com/Chemical-Structure.149444.html (accessed 04:25, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 7.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.27 (Adapted Stein & Brown method) Melting Pt (deg C): 223.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-013 (Modified Grain method) Subcooled liquid VP: 3.37E-011 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): 0.0008484 log Kow used: 7.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0001051 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.756E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.87 (KowWin est) Log Kaw used: -5.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2396 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2218 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6295 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5188 Biowin6 (MITI Non-Linear Model): 0.0427 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3781 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): 4.49E-009 Pa (3.37E-011 mm Hg) Log Koa (Koawin est ): 13.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 668 Octanol/air (Koa) model: 4.33 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 = 123.5887 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.039 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 7.757E+005 Log Koc: 5.890 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 = 3.612 (BCF = 4091) log Kow used: 7.87 (estimated) Volatilization from Water: Henry LC: 1.03E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.212E+004 hours (505.1 days) Half-Life from Model Lake : 1.324E+005 hours (5518 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00551 1.33 1000 Water 0.753 4.32e+003 1000 Soil 40.3 8.64e+003 1000 Sediment 59 3.89e+004 0 Persistence Time: 1.08e+004 hr
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