- 7 of 7 defined stereocentres
Methyl (5beta,8alpha,10alpha,12alpha,13alpha,16beta)-16-hydroxy-12,17-epoxykaur-9(11)-en-18-oate
C[C@@]12CCC[C@@]([C@H]1CC[C@]34C2=C[C@@H]5[C@H](C3)[C@](C4)(CO5)O)(C)C(=O)OC
InChI=1S/C21H30O4/c1-18-6-4-7-19(2,17(22)24-3)15(18)5-8-20-10-13-14(9-16(18)20)25-12-21(13,23)11-20/h9,13-15,23H,4-8,10-12H2,1-3H3/t13-,14+,15-,18+,19+,20-,21-/m0/s1
YRLLCHPGMOPSAC-PDNTXJDSSA-N
CSID:552491, http://www.chemspider.com/Chemical-Structure.552491.html (accessed 15:20, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.59 (Adapted Stein & Brown method) Melting Pt (deg C): 167.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-009 (Modified Grain method) Subcooled liquid VP: 1.45E-007 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): 3.526 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.134 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.361E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -9.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3263 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7166 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9533 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4996 Biowin6 (MITI Non-Linear Model): 0.1245 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7402 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): 1.93E-005 Pa (1.45E-007 mm Hg) Log Koa (Koawin est ): 13.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.155 Octanol/air (Koa) model: 7.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.849 Mackay model : 0.925 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.7059 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.990 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 618.7 Log Koc: 2.791 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec Kb Half-Life at pH 8: 1.813 years Kb Half-Life at pH 7: 18.126 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.705 (BCF = 506.6) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 2.02E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.395E+007 hours (2.248E+006 days) Half-Life from Model Lake : 5.886E+008 hours (2.452E+007 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.000259 1.83 1000 Water 3.69 4.32e+003 1000 Soil 91.7 8.64e+003 1000 Sediment 4.62 3.89e+004 0 Persistence Time: 8.4e+003 hr
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