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- 7 of 7 defined stereocentres
Methyl 3-oxoolean-18-en-28-oate
COC(=O)[C@@]2\1CC[C@@](C)(C)/C=C/1[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2
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/h19-20,22-23H,9-18H2,1-8H3/t20-,22+,23-,28+,29-,30-,31+/m1/s1
RGKMKULXFZOUPF-XRGYSQAUSA-N
CSID:10217300, http://www.chemspider.com/Chemical-Structure.10217300.html (accessed 00:16, Apr 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) = 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 = 123.6529 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.038 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): 0.955 (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 : 6.186E-003 L/mol-sec Kb Half-Life at pH 8: 3.551 years Kb Half-Life at pH 7: 35.505 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 0.00764 1.91 1000 Water 0.753 4.32e+003 1000 Soil 40.6 8.64e+003 1000 Sediment 58.6 3.89e+004 0 Persistence Time: 1.09e+004 hr
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