Try beta.chemspider
- 10 of 10 defined stereocentres
(1S,2S,3R,6R,7R,8R,9R,12S,13S,14S)-9,13,14-Trihydroxy-6-isopropyl-3,9,13-trimethyl-15-oxatricyclo[6.6.1.0~2,7~]pentadecane-3,12-diyl diacetate
CC(C)[C@H]1CC[C@@](C)(OC(C)=O)[C@H]3[C@@H]1[C@H]2O[C@@H]3[C@H](O)[C@](C)(O)[C@H](CC[C@@]2(C)O)OC(C)=O
InChI=1S/C24H40O8/c1-12(2)15-8-11-23(6,32-14(4)26)18-17(15)21-22(5,28)10-9-16(30-13(3)25)24(7,29)20(27)19(18)31-21/h12,15-21,27-29H,8-11H2,1-7H3/t15-,16+,17-,18+,19+,20+,21-,22-,23-,24-/m1/s1
MXPJWUTXZSOEAT-ZGFFGHOOSA-N
CSID:9628721, http://www.chemspider.com/Chemical-Structure.9628721.html (accessed 02:49, Jul 2, 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.82 (Adapted Stein & Brown method) Melting Pt (deg C): 206.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-013 (Modified Grain method) Subcooled liquid VP: 1.56E-011 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): 46.43 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4037.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.23E-016 atm-m3/mole Group Method: 1.41E-024 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.445E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -13.762 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1381 Biowin2 (Non-Linear Model) : 0.0575 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9855 (months ) Biowin4 (Primary Survey Model) : 3.3063 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5250 Biowin6 (MITI Non-Linear Model): 0.0268 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8741 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): 2.08E-009 Pa (1.56E-011 mm Hg) Log Koa (Koawin est ): 15.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E+003 Octanol/air (Koa) model: 745 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.3643 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.122 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 29.75 Log Koc: 1.473 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.294E-002 L/mol-sec Kb Half-Life at pH 8: 243.515 days Kb Half-Life at pH 7: 6.667 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.621 (BCF = 4.175) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 4.23E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.958E+012 hours (1.232E+011 days) Half-Life from Model Lake : 3.226E+013 hours (1.344E+012 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.00027 2.24 1000 Water 29.6 1.44e+003 1000 Soil 70.3 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.64e+003 hr
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