Try beta.chemspider
- 8 of 8 defined stereocentres
(1S,2S,5S,6S,7R,8S,9R,12R)-5-Acetoxy-2,8,12-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl benzoate
CC(=O)O[C@H]1CC[C@]([C@]23[C@@]1([C@H]([C@H]([C@H]([C@H]2O)C(O3)(C)C)O)OC(=O)C4=CC=CC=C4)C)(C)O
InChI=1S/C24H32O8/c1-13(25)30-15-11-12-22(4,29)24-18(27)16(21(2,3)32-24)17(26)19(23(15,24)5)31-20(28)14-9-7-6-8-10-14/h6-10,15-19,26-27,29H,11-12H2,1-5H3/t15-,16+,17-,18+,19-,22-,23-,24-/m0/s1
CMSNKLSCKFKAGB-HPYSGJSDSA-N
CSID:8519093, http://www.chemspider.com/Chemical-Structure.8519093.html (accessed 19:16, May 9, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.81 (Adapted Stein & Brown method) Melting Pt (deg C): 223.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-014 (Modified Grain method) Subcooled liquid VP: 3.16E-012 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): 37.09 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6551.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-017 atm-m3/mole Group Method: 2.68E-026 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.739E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -15.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.971 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2448 Biowin2 (Non-Linear Model) : 0.1841 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9732 (months ) Biowin4 (Primary Survey Model) : 3.2988 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8043 Biowin6 (MITI Non-Linear Model): 0.1810 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8485 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): 4.21E-010 Pa (3.16E-012 mm Hg) Log Koa (Koawin est ): 16.971 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.12E+003 Octanol/air (Koa) model: 2.3E+004 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 = 54.6012 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.351 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 : 37.02 Log Koc: 1.568 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.955E-002 L/mol-sec Kb Half-Life at pH 8: 202.813 days Kb Half-Life at pH 7: 5.553 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.755 (BCF = 5.683) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 2.03E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.108E+013 hours (2.545E+012 days) Half-Life from Model Lake : 6.663E+014 hours (2.776E+013 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 6.41e-005 4.7 1000 Water 25.6 1.44e+003 1000 Soil 74.3 2.88e+003 1000 Sediment 0.0895 1.3e+004 0 Persistence Time: 1.79e+003 hr
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