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- 7 of 7 defined stereocentres
(8S,9S,10R,11S,13S,14S,17R)-11-Hydroxy-10,13-dimethyl-3-oxo-17-propionyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl butyrate (non-preferred name)
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CC
InChI=1S/C26H38O5/c1-5-7-22(30)31-26(21(29)6-2)13-11-19-18-9-8-16-14-17(27)10-12-24(16,3)23(18)20(28)15-25(19,26)4/h14,18-20,23,28H,5-13,15H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1
NYLJGSLNIOEAHY-FZNHGJLXSA-N
CSID:16736761, http://www.chemspider.com/Chemical-Structure.16736761.html (accessed 19:05, May 13, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.60 (Adapted Stein & Brown method) Melting Pt (deg C): 217.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.82E-013 (Modified Grain method) Subcooled liquid VP: 8.85E-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): 5.335 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.162 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.36E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.305E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -11.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.017 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3373 Biowin2 (Non-Linear Model) : 0.0183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8665 (months ) Biowin4 (Primary Survey Model) : 3.0802 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7183 Biowin6 (MITI Non-Linear Model): 0.2577 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6419 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): 1.18E-008 Pa (8.85E-011 mm Hg) Log Koa (Koawin est ): 15.017 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 254 Octanol/air (Koa) model: 255 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 = 114.4796 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.121 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 1192 Log Koc: 3.076 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.951E-002 L/mol-sec Kb Half-Life at pH 8: 162.025 days Kb Half-Life at pH 7: 4.436 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.075 (BCF = 119) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 9.36E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.298E+010 hours (5.408E+008 days) Half-Life from Model Lake : 1.416E+011 hours (5.9E+009 days) Removal In Wastewater Treatment: Total removal: 15.51 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 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 0.00572 2.05 1000 Water 9.53 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.06 1.3e+004 0 Persistence Time: 2.65e+003 hr
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