- 8 of 12 defined stereocentres
(8R,9S,10R,12R,13R,14R,17S)-17-[(2S)-4-Hydroxy-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-4,4,10,14-tetramethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
C[C@]12CC[C@@H]([C@H]1[C@@H](C[C@H]3[C@H]2CCC4[C@@]3(CCC(C4(C)C)O)C)O)[C@@]5(CC(C(O5)C(C)(C)O)O)C
InChI=1S/C29H50O5/c1-25(2)21-9-8-16-18(27(21,5)13-11-22(25)32)14-19(30)23-17(10-12-28(16,23)6)29(7)15-20(31)24(34-29)26(3,4)33/h16-24,30-33H,8-15H2,1-7H3/t16-,17+,18+,19-,20?,21?,22?,23+,24?,27-,28-,29+/m1/s1
NOLIODARMCPTMK-KJYFKQERSA-N
CSID:117038, http://www.chemspider.com/Chemical-Structure.117038.html (accessed 01:07, Mar 29, 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) = 5.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.31 (Adapted Stein & Brown method) Melting Pt (deg C): 241.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.08E-016 (Modified Grain method) Subcooled liquid VP: 1.77E-013 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): 0.0426 log Kow used: 5.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 433.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.79E-012 atm-m3/mole Group Method: 6.74E-023 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.195E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.11 (KowWin est) Log Kaw used: -9.557 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2712 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5519 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7685 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3836 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8561 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): 2.36E-011 Pa (1.77E-013 mm Hg) Log Koa (Koawin est ): 14.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27E+005 Octanol/air (Koa) model: 114 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 = 96.4206 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.331 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 : 3.902E+004 Log Koc: 4.591 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 = 3.233 (BCF = 1708) log Kow used: 5.11 (estimated) Volatilization from Water: Henry LC: 6.79E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.887E+008 hours (7.861E+006 days) Half-Life from Model Lake : 2.058E+009 hours (8.576E+007 days) Removal In Wastewater Treatment: Total removal: 80.90 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.20 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 0.0177 2.66 1000 Water 3.88 4.32e+003 1000 Soil 72.2 8.64e+003 1000 Sediment 24 3.89e+004 0 Persistence Time: 6.26e+003 hr
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