- 9 of 9 defined stereocentres
Methyl (3beta,21alpha)-3,21-dihydroxyoleana-11,13(18)-dien-29-oate
C[C@@]12CC[C@@]3(C(=C1C[C@]([C@@H](C2)O)(C)C(=O)OC)C=C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C
InChI=1S/C31H48O4/c1-26(2)21-11-14-31(7)22(28(21,4)13-12-23(26)32)10-9-19-20-17-29(5,25(34)35-8)24(33)18-27(20,3)15-16-30(19,31)6/h9-10,21-24,32-33H,11-18H2,1-8H3/t21-,22+,23-,24+,27-,28-,29-,30+,31+/m0/s1
RPZZWTJIBLMBTQ-PLAUNNMJSA-N
CSID:2339923, http://www.chemspider.com/Chemical-Structure.2339923.html (accessed 09:03, Mar 28, 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) = 7.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.45 (Adapted Stein & Brown method) Melting Pt (deg C): 227.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-014 (Modified Grain method) Subcooled liquid VP: 5.54E-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): 0.0009004 log Kow used: 7.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.3539 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.57E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.614E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.02 (KowWin est) Log Kaw used: -6.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0952 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3154 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7156 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5651 Biowin6 (MITI Non-Linear Model): 0.0460 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3178 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): 7.39E-010 Pa (5.54E-012 mm Hg) Log Koa (Koawin est ): 13.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.06E+003 Octanol/air (Koa) model: 6.58 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 = 299.7990 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.688 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 : 6.859E+004 Log Koc: 4.836 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.186E-003 L/mol-sec Kb Half-Life at pH 8: 3.551 years Kb Half-Life at pH 7: 35.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.778 (BCF = 5.991e+004) log Kow used: 7.02 (estimated) Volatilization from Water: Henry LC: 9.57E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.347E+005 hours (5612 days) Half-Life from Model Lake : 1.47E+006 hours (6.123E+004 days) Removal In Wastewater Treatment: Total removal: 93.85 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 0.00186 0.415 1000 Water 0.841 4.32e+003 1000 Soil 40.4 8.64e+003 1000 Sediment 58.8 3.89e+004 0 Persistence Time: 1.04e+004 hr
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