Try beta.chemspider
- 8 of 8 defined stereocentres
Methyl (4R,4aR,4bS,6aS,12aS,12bR,14R,14aS)-4-acetoxy-14-hydroxy-1,1,4a,6a,12b-pentamethyl-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1H-naphtho[2,1-a]xanthene-10-carboxylate
CC(=O)O[C@@H]1CCC([C@H]2[C@]1([C@H]3CC[C@]4([C@H]([C@@]3(C[C@H]2O)C)CC5=C(O4)C=CC(=C5)C(=O)OC)C)C)(C)C
InChI=1S/C30H42O6/c1-17(31)35-24-11-12-27(2,3)25-20(32)16-28(4)22(30(24,25)6)10-13-29(5)23(28)15-19-14-18(26(33)34-7)8-9-21(19)36-29/h8-9,14,20,22-25,32H,10-13,15-16H2,1-7H3/t20-,22+,23+,24-,25+,28-,29+,30+/m1/s1
KEWBCMLYHMSQGF-KMFCSVFQSA-N
CSID:8919269, http://www.chemspider.com/Chemical-Structure.8919269.html (accessed 23:01, Apr 24, 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) = 6.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.84 (Adapted Stein & Brown method) Melting Pt (deg C): 224.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-013 (Modified Grain method) Subcooled liquid VP: 3.01E-011 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): 0.01585 log Kow used: 6.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14374 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-012 atm-m3/mole Group Method: 5.48E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.066E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.06 (KowWin est) Log Kaw used: -10.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.362 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4681 Biowin2 (Non-Linear Model) : 0.7571 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5561 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1105 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6756 Biowin6 (MITI Non-Linear Model): 0.1045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2143 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): 4.01E-009 Pa (3.01E-011 mm Hg) Log Koa (Koawin est ): 16.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 748 Octanol/air (Koa) model: 5.65E+003 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 = 53.2452 E-12 cm3/molecule-sec Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.411 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5.675E+004 Log Koc: 4.754 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.337E-002 L/mol-sec Kb Half-Life at pH 8: 240.385 days Kb Half-Life at pH 7: 6.581 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.965 (BCF = 9217) log Kow used: 6.06 (estimated) Volatilization from Water: Henry LC: 5.48E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.386E+010 hours (9.941E+008 days) Half-Life from Model Lake : 2.603E+011 hours (1.084E+010 days) Removal In Wastewater Treatment: Total removal: 92.39 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.62 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 0.00218 4.82 1000 Water 1.16 4.32e+003 1000 Soil 58.6 8.64e+003 1000 Sediment 40.2 3.89e+004 0 Persistence Time: 1.26e+004 hr
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