Try beta.chemspider
- 7 of 7 defined stereocentres
(4aS,4bS,6aS,7S,9aS,9bR,11aS)-7-Hydroxy-4a,6a,7-trimethyltetradecahydroindeno[4,5-h]isochromen-2(1H)-one
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C
InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1
QSLJIVKCVHQPLV-PEMPUTJUSA-N
CSID:5667, http://www.chemspider.com/Chemical-Structure.5667.html (accessed 07:39, May 13, 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.76 (Adapted Stein & Brown method) Melting Pt (deg C): 151.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.67E-010 (Modified Grain method) MP (exp database): 236.5 deg C Subcooled liquid VP: 8.93E-008 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): 228.7 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-008 atm-m3/mole Group Method: 1.81E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.234E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -6.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2240 Biowin2 (Non-Linear Model) : 0.0807 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0258 (months ) Biowin4 (Primary Survey Model) : 3.1742 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5559 Biowin6 (MITI Non-Linear Model): 0.2235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0358 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): 1.19E-005 Pa (8.93E-008 mm Hg) Log Koa (Koawin est ): 8.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.252 Octanol/air (Koa) model: 0.000101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.901 Mackay model : 0.953 Octanol/air (Koa) model: 0.00805 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.6768 E-12 cm3/molecule-sec Half-Life = 0.417 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.999 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1822 Log Koc: 3.260 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.286 (BCF = 19.3) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 1.81E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.663E+006 hours (2.359E+005 days) Half-Life from Model Lake : 6.177E+007 hours (2.574E+006 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 0.0688 10 1000 Water 15.1 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 0.151 1.3e+004 0 Persistence Time: 2.07e+003 hr
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