Try beta.chemspider
- 8 of 8 defined stereocentres
Methyl (4R,4aR,4bS,6aS,12aS,12bR,14R,14aS)-4,14-dihydroxy-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
C[C@]12CC[C@H]3[C@]([C@@H]1Cc4cc(ccc4O2)C(=O)OC)(C[C@H]([C@@H]5[C@@]3([C@@H](CCC5(C)C)O)C)O)C
InChI=1S/C28H40O5/c1-25(2)11-10-22(30)28(5)20-9-12-27(4)21(26(20,3)15-18(29)23(25)28)14-17-13-16(24(31)32-6)7-8-19(17)33-27/h7-8,13,18,20-23,29-30H,9-12,14-15H2,1-6H3/t18-,20+,21+,22-,23+,26-,27+,28+/m1/s1
NQNQLGPYASRQND-KNFPFGBTSA-N
CSID:154417, http://www.chemspider.com/Chemical-Structure.154417.html (accessed 15:11, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.93 (Adapted Stein & Brown method) Melting Pt (deg C): 227.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-014 (Modified Grain method) Subcooled liquid VP: 5.35E-012 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): 0.02947 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-011 atm-m3/mole Group Method: 1.69E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.217E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -9.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4727 Biowin2 (Non-Linear Model) : 0.2266 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6688 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0716 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6177 Biowin6 (MITI Non-Linear Model): 0.0835 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1738 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): 7.13E-010 Pa (5.35E-012 mm Hg) Log Koa (Koawin est ): 14.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.21E+003 Octanol/air (Koa) model: 92 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 = 58.9196 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.178 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 : 6346 Log Koc: 3.802 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.234E-003 L/mol-sec Kb Half-Life at pH 8: 6.790 years Kb Half-Life at pH 7: 67.903 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.503 (BCF = 3187) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 1.88E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.655E+007 hours (2.773E+006 days) Half-Life from Model Lake : 7.26E+008 hours (3.025E+007 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 0.0221 4.36 1000 Water 2.73 4.32e+003 1000 Soil 62.4 8.64e+003 1000 Sediment 34.8 3.89e+004 0 Persistence Time: 7.56e+003 hr
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