Try beta.chemspider
- 8 of 8 defined stereocentres
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9a-Trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl acetate
C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O)OC(=O)C
InChI=1S/C22H30O7/c1-10-6-15-20(26,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,28)18(29-12(3)24)11(2)21(14,15)27/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1
NVKVYBPQQUTLSY-RPCQODIISA-N
CSID:437369, http://www.chemspider.com/Chemical-Structure.437369.html (accessed 18:53, May 14, 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) = 0.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.67 (Adapted Stein & Brown method) Melting Pt (deg C): 228.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.73E-015 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 1129 log Kow used: 0.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 588.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.609E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.46 (KowWin est) Log Kaw used: -10.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.466 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1581 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7301 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9837 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5417 Biowin6 (MITI Non-Linear Model): 0.0408 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0298 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): 1.97E-010 Pa (1.48E-012 mm Hg) Log Koa (Koawin est ): 10.466 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E+004 Octanol/air (Koa) model: 0.00718 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.365 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.5284 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.572 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 Min 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 : 121.8 Log Koc: 2.086 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 = 0.500 (BCF = 3.162) log Kow used: 0.46 (estimated) Volatilization from Water: Henry LC: 2.41E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.898E+008 hours (2.041E+007 days) Half-Life from Model Lake : 5.343E+009 hours (2.226E+008 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0182 0.369 1000 Water 57.8 4.32e+003 1000 Soil 42.1 8.64e+003 1000 Sediment 0.117 3.89e+004 0 Persistence Time: 955 hr
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