Try beta.chemspider
- 8 of 9 defined stereocentres
(5beta,7beta,9beta,10alpha,11beta,13alpha,14R)-7-Methoxy-15-oxo-18,20-epoxykaur-16-ene-11,14-diyl diacetate
CC(=O)O[C@H]1C[C@@H]2[C@H](C3([C@@H]1[C@]45CCC[C@]([C@H]4C[C@@H]3OC)(COC5)C)C(=O)C2=C)OC(=O)C
InChI=1S/C25H34O7/c1-13-16-9-17(31-14(2)26)20-24-8-6-7-23(4,11-30-12-24)18(24)10-19(29-5)25(20,21(13)28)22(16)32-15(3)27/h16-20,22H,1,6-12H2,2-5H3/t16-,17-,18+,19-,20-,22+,23-,24-,25?/m0/s1
OTAAGBPKAGIQGL-XQKSLTSTSA-N
CSID:2032928, http://www.chemspider.com/Chemical-Structure.2032928.html (accessed 19:45, May 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.95 (Adapted Stein & Brown method) Melting Pt (deg C): 190.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-009 (Modified Grain method) Subcooled liquid VP: 1.86E-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): 2.031 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3042 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.52E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.004E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -12.842 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3564 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8166 (months ) Biowin4 (Primary Survey Model) : 3.1594 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6214 Biowin6 (MITI Non-Linear Model): 0.0664 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7980 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): 2.48E-005 Pa (1.86E-007 mm Hg) Log Koa (Koawin est ): 16.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.121 Octanol/air (Koa) model: 4.09E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.814 Mackay model : 0.906 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.3504 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.821 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): 0.86 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 184.3 Log Koc: 2.265 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.027E-002 L/mol-sec Kb Half-Life at pH 8: 133.092 days Kb Half-Life at pH 7: 3.644 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.903 (BCF = 80.04) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 3.52E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.515E+011 hours (1.465E+010 days) Half-Life from Model Lake : 3.834E+012 hours (1.598E+011 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 1.21e-007 1.54 1000 Water 9.44 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.601 1.3e+004 0 Persistence Time: 2.8e+003 hr
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