Try beta.chemspider
- 6 of 6 defined stereocentres
(1R,3aR,3bR,9aR,9bR,11aS)-1-Acetyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,5,7,8,9,9a,9b,10,11,11a-tetradecahydrobenzo[c]cyclopenta[h]chromen-1-yl acetate
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2OCC4=CC(=O)CC[C@]34C)C)OC(=O)C
InChI=1S/C22H30O5/c1-13(23)22(27-14(2)24)10-7-18-19-17(6-9-21(18,22)4)20(3)8-5-16(25)11-15(20)12-26-19/h11,17-19H,5-10,12H2,1-4H3/t17-,18-,19+,20-,21-,22-/m0/s1
KTNMGOMUAGXFRM-GVUKCBQMSA-N
CSID:4954272, http://www.chemspider.com/Chemical-Structure.4954272.html (accessed 22:14, Apr 25, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.58 (Adapted Stein & Brown method) Melting Pt (deg C): 185.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-008 (Modified Grain method) Subcooled liquid VP: 7.51E-007 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): 100.5 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 574.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.27E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.697E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -9.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.447 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1420 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8218 (months ) Biowin4 (Primary Survey Model) : 3.0219 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5648 Biowin6 (MITI Non-Linear Model): 0.1533 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1493 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): 0.0001 Pa (7.51E-007 mm Hg) Log Koa (Koawin est ): 11.447 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.03 Octanol/air (Koa) model: 0.0687 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.52 Mackay model : 0.706 Octanol/air (Koa) model: 0.846 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.1502 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.068 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.613 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 188.3 Log Koc: 2.275 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.780 (BCF = 6.023) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 7.27E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.558E+008 hours (6.494E+006 days) Half-Life from Model Lake : 1.7E+009 hours (7.084E+007 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.000135 1.96 1000 Water 24.9 1.44e+003 1000 Soil 75 2.88e+003 1000 Sediment 0.0899 1.3e+004 0 Persistence Time: 1.82e+003 hr
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