Try beta.chemspider
Methyl 11-oxooleana-2,12-dien-29-oate
CC1(C=CCC2(C1CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C)C
InChI=1S/C31H46O3/c1-26(2)11-9-12-29(5)23(26)10-13-31(7)24(29)22(32)18-20-21-19-28(4,25(33)34-8)15-14-27(21,3)16-17-30(20,31)6/h9,11,18,21,23-24H,10,12-17,19H2,1-8H3
OVVXDFCCYLEDIQ-UHFFFAOYSA-N
CSID:508580, http://www.chemspider.com/Chemical-Structure.508580.html (accessed 13:06, May 30, 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) = 8.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.14 (Adapted Stein & Brown method) Melting Pt (deg C): 207.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.59E-010 (Modified Grain method) Subcooled liquid VP: 4.87E-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): 6.339e-005 log Kow used: 8.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00093071 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.415E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.51 (KowWin est) Log Kaw used: -4.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.719 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3972 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0128 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4605 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4079 Biowin6 (MITI Non-Linear Model): 0.0285 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0882 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): 6.49E-006 Pa (4.87E-008 mm Hg) Log Koa (Koawin est ): 12.719 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.462 Octanol/air (Koa) model: 1.29 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.974 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.7851 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.824 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.501E+006 Log Koc: 6.398 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec Kb Half-Life at pH 8: 1.813 years Kb Half-Life at pH 7: 18.126 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.745 (BCF = 555.6) log Kow used: 8.51 (estimated) Volatilization from Water: Henry LC: 1.51E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 839.9 hours (34.99 days) Half-Life from Model Lake : 9343 hours (389.3 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 0.00595 1.45 1000 Water 0.742 4.32e+003 1000 Soil 40.2 8.64e+003 1000 Sediment 59.1 3.89e+004 0 Persistence Time: 1.08e+004 hr
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