Try beta.chemspider
- 10 of 10 defined stereocentres
(2alpha)-2,28-Dihydroxylup-20(29)-en-3-one
CC(=C)[C@H]1[C@H]2[C@@](CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H](C(=O)[C@]5(C)C)O)C)C)C)(CC1)CO
InChI=1S/C30H48O3/c1-18(2)19-10-13-30(17-31)15-14-28(6)20(24(19)30)8-9-23-27(5)16-21(32)25(33)26(3,4)22(27)11-12-29(23,28)7/h19-24,31-32H,1,8-17H2,2-7H3/t19-,20+,21+,22-,23+,24+,27-,28+,29+,30+/m0/s1
MEWOXIZAAMEXQJ-PSJZRFAZSA-N
CSID:10186023, http://www.chemspider.com/Chemical-Structure.10186023.html (accessed 23:55, Jun 15, 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) = 7.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.77 (Adapted Stein & Brown method) Melting Pt (deg C): 225.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-014 (Modified Grain method) Subcooled liquid VP: 7.82E-012 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): 0.001304 log Kow used: 7.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.041584 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.70E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.553E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.04 (KowWin est) Log Kaw used: -3.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0652 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4267 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6583 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4480 Biowin6 (MITI Non-Linear Model): 0.0205 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4033 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): 1.04E-009 Pa (7.82E-012 mm Hg) Log Koa (Koawin est ): 10.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.88E+003 Octanol/air (Koa) model: 0.00757 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.377 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.2863 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.267 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 : 2.906E+004 Log Koc: 4.463 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 = 4.750 (BCF = 5.623e+004) log Kow used: 7.04 (estimated) Volatilization from Water: Henry LC: 8.7E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 146 hours (6.083 days) Half-Life from Model Lake : 1772 hours (73.83 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.00905 2.28 1000 Water 0.818 4.32e+003 1000 Soil 41.7 8.64e+003 1000 Sediment 57.5 3.89e+004 0 Persistence Time: 1.07e+004 hr
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