- 8 of 8 defined stereocentres
(3beta)-3-Methoxyolean-18-en-11-one
C[C@]1(C=C2[C@@](CC[C@@]3([C@@H]2CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)C)OC)C)C)C)(CC1)C)C
InChI=1S/C31H50O2/c1-26(2)14-15-28(5)16-17-30(7)20(21(28)19-26)18-22(32)25-29(6)12-11-24(33-9)27(3,4)23(29)10-13-31(25,30)8/h19-20,23-25H,10-18H2,1-9H3/t20-,23+,24+,25-,28-,29+,30-,31-/m1/s1
SKDYQHGGKFXAGK-GSNHWIIESA-N
CSID:10258151, http://www.chemspider.com/Chemical-Structure.10258151.html (accessed 10:29, Mar 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) = 8.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.13 (Adapted Stein & Brown method) Melting Pt (deg C): 199.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.13E-009 (Modified Grain method) Subcooled liquid VP: 4.2E-007 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): 7.006e-005 log Kow used: 8.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.235E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.55 (KowWin est) Log Kaw used: -3.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9131 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8904 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2391 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1214 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5304 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): 5.6E-005 Pa (4.2E-007 mm Hg) Log Koa (Koawin est ): 11.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0536 Octanol/air (Koa) model: 0.101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.659 Mackay model : 0.811 Octanol/air (Koa) model: 0.89 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.2550 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.956 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.462E+006 Log Koc: 6.165 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 = 2.693 (BCF = 492.9) log Kow used: 8.55 (estimated) Volatilization from Water: Henry LC: 2.11E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 61.35 hours (2.556 days) Half-Life from Model Lake : 848.1 hours (35.34 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00727 1.77 1000 Water 0.743 4.32e+003 1000 Soil 40.1 8.64e+003 1000 Sediment 59.1 3.89e+004 0 Persistence Time: 1.08e+004 hr
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