Try beta.chemspider
- 8 of 8 defined stereocentres
(1S,2S,4S,5R,6S,7S,9R,12R)-6-(Acetoxymethyl)-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0~1,6~]dodecane-5,7-diyl diacetate
O=C3[C@@H]1[C@@H](O)[C@]2(OC1(C)C)[C@@](O)(C[C@H](O)[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@H]3OC(=O)C)C
InChI=1S/C21H30O11/c1-9(22)29-8-20-16(30-10(2)23)12(25)7-19(6,28)21(20)15(27)13(18(4,5)32-21)14(26)17(20)31-11(3)24/h12-13,15-17,25,27-28H,7-8H2,1-6H3/t12-,13+,15+,16-,17+,19-,20-,21-/m0/s1
HISDFVSSTMLDOG-DKWBATPYSA-N
CSID:9103845, http://www.chemspider.com/Chemical-Structure.9103845.html (accessed 01:40, Apr 24, 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) = -0.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.37 (Adapted Stein & Brown method) Melting Pt (deg C): 228.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.99E-015 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 3725 log Kow used: -0.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.60E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.618E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.53 (KowWin est) Log Kaw used: -19.569 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2930 Biowin2 (Non-Linear Model) : 0.5492 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0470 (months ) Biowin4 (Primary Survey Model) : 3.4863 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2252 Biowin6 (MITI Non-Linear Model): 0.7493 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7431 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): 2.03E-010 Pa (1.52E-012 mm Hg) Log Koa (Koawin est ): 19.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48E+004 Octanol/air (Koa) model: 2.69E+006 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 = 89.3772 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.436 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 : 7.291E-002 L/mol-sec Kb Half-Life at pH 8: 110.027 days Kb Half-Life at pH 7: 3.012 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.53 (estimated) Volatilization from Water: Henry LC: 6.6E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.899E+018 hours (7.914E+016 days) Half-Life from Model Lake : 2.072E+019 hours (8.634E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.76e-009 2.87 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
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