Try beta.chemspider
- 8 of 8 defined stereocentres
(1R,2R,3R,6R,7R,10R,11R,14R)-10,14-Dihydroxy-3-isopropyl-6,10,14-trimethyl-8-oxo-15-oxatricyclo[9.3.1.0~2,7~]pentadec-6-yl acetate
CC(=O)O[C@]3(C)CC[C@H](C(C)C)[C@@H]2[C@H]3C(=O)C[C@@](C)(O)[C@H]1CC[C@](O)(C)[C@@H]2O1
InChI=1S/C22H36O6/c1-12(2)14-7-10-22(6,28-13(3)23)18-15(24)11-21(5,26)16-8-9-20(4,25)19(27-16)17(14)18/h12,14,16-19,25-26H,7-11H2,1-6H3/t14-,16-,17-,18-,19-,20-,21-,22-/m1/s1
CKMZLJUYJFHCKF-MOERMCBMSA-N
CSID:9604264, http://www.chemspider.com/Chemical-Structure.9604264.html (accessed 18:16, Apr 26, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.96 (Adapted Stein & Brown method) Melting Pt (deg C): 198.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.9E-012 (Modified Grain method) Subcooled liquid VP: 5.33E-010 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): 13.51 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2964.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-015 atm-m3/mole Group Method: 1.02E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.051E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -13.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.901 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1594 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7956 (months ) Biowin4 (Primary Survey Model) : 3.0123 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3109 Biowin6 (MITI Non-Linear Model): 0.0180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6900 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): 7.11E-008 Pa (5.33E-010 mm Hg) Log Koa (Koawin est ): 15.901 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 42.2 Octanol/air (Koa) model: 1.95E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.3926 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.895 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.443 (BCF = 27.74) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 1.85E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.302E+011 hours (2.626E+010 days) Half-Life from Model Lake : 6.875E+012 hours (2.865E+011 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 2.15e-005 1.79 1000 Water 12 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 0.182 1.3e+004 0 Persistence Time: 2.57e+003 hr
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