Try beta.chemspider
- 4 of 6 defined stereocentres
Methyl (1beta,5xi,8alpha,9xi,10alpha,14alpha)-1-hydroxy-8-methyl-13-methylene-2-oxopodocarpane-14-carboxylate
C[C@]1(C2[C@](C3[C@@]([C@H](C(=C)CC3)C(=O)OC)(CC2)C)([C@@H](C(=O)C1)O)C)C
InChI=1S/C21H32O4/c1-12-7-8-15-20(4,16(12)18(24)25-6)10-9-14-19(2,3)11-13(22)17(23)21(14,15)5/h14-17,23H,1,7-11H2,2-6H3/t14?,15?,16-,17-,20+,21-/m1/s1
YFYZFYBJCJVQPI-YRCUGAFZSA-N
CSID:10480549, http://www.chemspider.com/Chemical-Structure.10480549.html (accessed 03:26, Jul 4, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.16 (Adapted Stein & Brown method) Melting Pt (deg C): 171.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-009 (Modified Grain method) Subcooled liquid VP: 4.4E-008 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): 5.269 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.60251 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.166E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -5.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3696 Biowin2 (Non-Linear Model) : 0.0859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0704 (months ) Biowin4 (Primary Survey Model) : 3.2208 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6637 Biowin6 (MITI Non-Linear Model): 0.2253 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2411 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): 5.87E-006 Pa (4.4E-008 mm Hg) Log Koa (Koawin est ): 9.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.511 Octanol/air (Koa) model: 0.000738 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 0.0557 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.9000 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.761 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 457.7 Log Koc: 2.661 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec Kb Half-Life at pH 8: 638.399 years Kb Half-Life at pH 7: 6383.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.536 (BCF = 343.9) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 1.29E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8475 hours (353.1 days) Half-Life from Model Lake : 9.261E+004 hours (3859 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 0.0679 3.05 1000 Water 12.1 1.44e+003 1000 Soil 81.9 2.88e+003 1000 Sediment 5.9 1.3e+004 0 Persistence Time: 1.85e+003 hr
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