- Double-bond stereo
- 8 of 8 defined stereocentres
(3S,3aR,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-Benzyl-6,12-dihydroxy-4,5,10,12-tetramethyl-1-oxo-2,3,3a,6,6a,9,10,11,12,15-decahydro-1H-cycloundeca[d]isoindol-15-yl acetate
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2([C@@H](/C=C/[C@](C1)(C)O)OC(=O)C)C(=O)N[C@H]3Cc4ccccc4)C)C)O
InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18,23-27,33,35H,10,16-17H2,1-5H3,(H,31,34)/b13-9+,15-14+/t18-,23-,24-,25+,26-,27+,29-,30+/m0/s1
WFSYATBEJTUDQA-WQNUPBJZSA-N
CSID:10258690, http://www.chemspider.com/Chemical-Structure.10258690.html (accessed 21:51, Mar 28, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 658.35 (Adapted Stein & Brown method) Melting Pt (deg C): 286.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.33E-019 (Modified Grain method) Subcooled liquid VP: 4.24E-016 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): 0.01628 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1917 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.127E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -14.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8705 Biowin2 (Non-Linear Model) : 0.9436 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8772 (months ) Biowin4 (Primary Survey Model) : 3.3288 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1366 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1717 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): 5.65E-014 Pa (4.24E-016 mm Hg) Log Koa (Koawin est ): 19.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.31E+007 Octanol/air (Koa) model: 1.62E+007 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 = 282.5974 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.251 Min Ozone Reaction: OVERALL Ozone Rate Constant = 141.137497 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 11.692 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 : 2.307E+004 Log Koc: 4.363 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.523 (BCF = 3337) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 1.12E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.161E+013 hours (4.839E+011 days) Half-Life from Model Lake : 1.267E+014 hours (5.279E+012 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.00266 0.16 1000 Water 5.57 1.44e+003 1000 Soil 48.5 2.88e+003 1000 Sediment 45.9 1.3e+004 0 Persistence Time: 2.87e+003 hr
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