- 7 of 7 defined stereocentres
(3beta)-3-Hydroxy-1-oxooleana-11,13(18)-dien-28-oic acid
C[C@@]12CC[C@@H]3[C@@]([C@H]1C=CC4=C5CC(CC[C@@]5(CC[C@@]24C)C(=O)O)(C)C)(C(=O)C[C@@H](C3(C)C)O)C
InChI=1S/C30H44O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)18(19(30)17-25)8-9-21-28(27,6)11-10-20-26(3,4)22(31)16-23(32)29(20,21)7/h8-9,20-22,31H,10-17H2,1-7H3,(H,33,34)/t20-,21-,22-,27+,28+,29-,30-/m0/s1
MRZDEOWEUAMNTO-ZKORMJMLSA-N
CSID:8751645, http://www.chemspider.com/Chemical-Structure.8751645.html (accessed 03:37, Apr 20, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.90 (Adapted Stein & Brown method) Melting Pt (deg C): 241.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-014 (Modified Grain method) Subcooled liquid VP: 2.3E-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): 0.09771 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.783 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.564E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -10.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.714 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3409 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3928 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7437 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3940 Biowin6 (MITI Non-Linear Model): 0.0190 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7875 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): 3.07E-010 Pa (2.3E-012 mm Hg) Log Koa (Koawin est ): 16.714 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78E+003 Octanol/air (Koa) model: 1.27E+004 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 = 326.0072 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.623 Min Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min 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 : 2.396E+004 Log Koc: 4.380 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 = 0.750 (BCF = 5.623) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 3.12E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.063E+009 hours (1.693E+008 days) Half-Life from Model Lake : 4.432E+010 hours (1.847E+009 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 0.00223 0.398 1000 Water 1.94 4.32e+003 1000 Soil 51 8.64e+003 1000 Sediment 47.1 3.89e+004 0 Persistence Time: 8.31e+003 hr
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