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- 9 of 9 defined stereocentres
Methyl (3beta)-3,23-dihydroxyolean-12-en-28-oate
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)(C)CO)O
InChI=1S/C31H50O4/c1-26(2)14-16-31(25(34)35-7)17-15-29(5)20(21(31)18-26)8-9-23-27(3)12-11-24(33)28(4,19-32)22(27)10-13-30(23,29)6/h8,21-24,32-33H,9-19H2,1-7H3/t21-,22+,23+,24-,27-,28-,29+,30+,31-/m0/s1
PLMKQQMDOMTZGG-HDUSDABTSA-N
CSID:9926821, http://www.chemspider.com/Chemical-Structure.9926821.html (accessed 23:26, May 13, 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) = 7.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.68 (Adapted Stein & Brown method) Melting Pt (deg C): 229.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-014 (Modified Grain method) Subcooled liquid VP: 4.36E-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): 0.0006397 log Kow used: 7.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25262 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.793E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.18 (KowWin est) Log Kaw used: -6.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0961 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3110 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7127 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6413 Biowin6 (MITI Non-Linear Model): 0.0966 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3788 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): 5.81E-010 Pa (4.36E-012 mm Hg) Log Koa (Koawin est ): 13.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.16E+003 Octanol/air (Koa) model: 8.04 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.7162 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.013 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 8.141E+004 Log Koc: 4.911 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.529E-007 L/mol-sec Kb Half-Life at pH 8: 8.683E+004 years Kb Half-Life at pH 7: 8.683E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.560 (BCF = 3.631e+004) log Kow used: 7.18 (estimated) Volatilization from Water: Henry LC: 1.13E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.143E+005 hours (4763 days) Half-Life from Model Lake : 1.247E+006 hours (5.197E+004 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.00549 1.31 1000 Water 0.804 4.32e+003 1000 Soil 40.7 8.64e+003 1000 Sediment 58.5 3.89e+004 0 Persistence Time: 1.07e+004 hr
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