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- 7 of 7 defined stereocentres
Methyl 3-oxoolean-12-en-28-oate
C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)(C)C
InChI=1S/C31H48O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,28-,29+,30+,31-/m0/s1
PPMUFCXCVKVCSV-VNNAKPRGSA-N
CSID:8870967, http://www.chemspider.com/Chemical-Structure.8870967.html (accessed 23:37, 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) = 7.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.62 (Adapted Stein & Brown method) Melting Pt (deg C): 207.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.22E-010 (Modified Grain method) Subcooled liquid VP: 5.32E-008 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): 0.0002842 log Kow used: 7.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0096504 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.23E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.350E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.73 (KowWin est) Log Kaw used: -3.879 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3982 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0084 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4576 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4289 Biowin6 (MITI Non-Linear Model): 0.0403 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1812 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): 7.09E-006 Pa (5.32E-008 mm Hg) Log Koa (Koawin est ): 11.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.423 Octanol/air (Koa) model: 0.0998 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.939 Mackay model : 0.971 Octanol/air (Koa) model: 0.889 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.3887 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.040 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): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.532E+006 Log Koc: 6.403 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.529E-007 L/mol-sec Kb Half-Life at pH 8: 8.683E+004 years Kb Half-Life at pH 7: 8.683E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.811 (BCF = 6465) log Kow used: 7.73 (estimated) Volatilization from Water: Henry LC: 3.23E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 394.6 hours (16.44 days) Half-Life from Model Lake : 4487 hours (186.9 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00554 1.33 1000 Water 0.758 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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