Try beta.chemspider
- 7 of 7 defined stereocentres
Methyl (1S,4aR,6S,6aR,7S,11aS,11bS)-1-acetoxy-4a,6-dihydroxy-4,4,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-7-carboxylate
O=C(OC)[C@@H]3c1c(occ1)C[C@@H]2[C@@]4([C@@](O)(C[C@H](O)[C@H]23)C(C)(C)CC[C@@H]4OC(=O)C)C
InChI=1S/C23H32O7/c1-12(24)30-17-6-8-21(2,3)23(27)11-15(25)19-14(22(17,23)4)10-16-13(7-9-29-16)18(19)20(26)28-5/h7,9,14-15,17-19,25,27H,6,8,10-11H2,1-5H3/t14-,15-,17-,18+,19-,22-,23+/m0/s1
SSVDXCWSMBMTOV-DTGSAJLESA-N
CSID:8701550, http://www.chemspider.com/Chemical-Structure.8701550.html (accessed 18:17, May 21, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.30 (Adapted Stein & Brown method) Melting Pt (deg C): 191.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.3E-012 (Modified Grain method) Subcooled liquid VP: 5.2E-010 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): 10.37 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.494 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.962E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -11.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.901 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6120 Biowin2 (Non-Linear Model) : 0.9088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9242 (months ) Biowin4 (Primary Survey Model) : 3.2310 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5746 Biowin6 (MITI Non-Linear Model): 0.1355 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6843 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): 6.93E-008 Pa (5.2E-010 mm Hg) Log Koa (Koawin est ): 13.901 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.3 Octanol/air (Koa) model: 19.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.3723 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.859 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 249.9 Log Koc: 2.398 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.017E-002 L/mol-sec Kb Half-Life at pH 8: 265.881 days Kb Half-Life at pH 7: 7.279 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.412 (BCF = 25.84) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 1.69E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.104E+009 hours (2.96E+008 days) Half-Life from Model Lake : 7.75E+010 hours (3.229E+009 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 0.0019 1.72 1000 Water 12.5 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 0.174 1.3e+004 0 Persistence Time: 2.48e+003 hr
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