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- 10 of 10 defined stereocentres
(11alpha)-11-Hydroxy-3-oxolup-20(29)-en-28-al
O=C5C(C)(C)[C@H]3[C@]([C@H]2[C@H](O)C[C@@H]1[C@@H]4[C@@](C=O)(CC[C@@]1(C)[C@]2(C)CC3)CC[C@H]4C(=C)\C)(C)CC5
InChI=1S/C30H46O3/c1-18(2)19-8-13-30(17-31)15-14-28(6)20(24(19)30)16-21(32)25-27(5)11-10-23(33)26(3,4)22(27)9-12-29(25,28)7/h17,19-22,24-25,32H,1,8-16H2,2-7H3/t19-,20+,21+,22-,24+,25+,27-,28+,29+,30+/m0/s1
XYJZRWCTECUSEM-LEUTYMTJSA-N
CSID:9537962, http://www.chemspider.com/Chemical-Structure.9537962.html (accessed 13:56, May 23, 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) = 5.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.73 (Adapted Stein & Brown method) Melting Pt (deg C): 219.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.02E-013 (Modified Grain method) Subcooled liquid VP: 7.1E-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): 0.06167 log Kow used: 5.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.89953 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.87E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.840E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.69 (KowWin est) Log Kaw used: -8.801 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0616 Biowin2 (Non-Linear Model) : 0.0145 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2936 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7284 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6548 Biowin6 (MITI Non-Linear Model): 0.0759 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4395 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): 9.47E-009 Pa (7.1E-011 mm Hg) Log Koa (Koawin est ): 14.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 317 Octanol/air (Koa) model: 76 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.3886 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.977 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 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 : 6.062E+004 Log Koc: 4.783 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 = 3.685 (BCF = 4843) log Kow used: 5.69 (estimated) Volatilization from Water: Henry LC: 3.87E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.226E+007 hours (1.344E+006 days) Half-Life from Model Lake : 3.519E+008 hours (1.466E+007 days) Removal In Wastewater Treatment: Total removal: 90.25 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.50 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 0.00963 1.8 1000 Water 2.19 4.32e+003 1000 Soil 54.9 8.64e+003 1000 Sediment 42.9 3.89e+004 0 Persistence Time: 8.08e+003 hr
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