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- 7 of 7 defined stereocentres
(11beta)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl octanoate
CCCCCCCC(=O)OCC(=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)O
InChI=1S/C29H44O6/c1-4-5-6-7-8-9-25(33)35-18-24(32)29(34)15-13-22-21-11-10-19-16-20(30)12-14-27(19,2)26(21)23(31)17-28(22,29)3/h16,21-23,26,31,34H,4-15,17-18H2,1-3H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1
VWVPRYMOFYIOOZ-KAQKJVHQSA-N
CSID:85132, http://www.chemspider.com/Chemical-Structure.85132.html (accessed 08:48, Apr 26, 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) = 5.30 Log Kow (Exper. database match) = 5.49 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.69 (Adapted Stein & Brown method) Melting Pt (deg C): 249.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.91E-016 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 0.01734 log Kow used: 5.49 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017942 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 : 3.42E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.191E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (exp database) Log Kaw used: -8.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.344 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4181 Biowin2 (Non-Linear Model) : 0.0490 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0365 (months ) Biowin4 (Primary Survey Model) : 3.2654 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7427 Biowin6 (MITI Non-Linear Model): 0.2618 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7761 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): 2.2E-011 Pa (1.65E-013 mm Hg) Log Koa (Koawin est ): 14.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+005 Octanol/air (Koa) model: 54.2 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 = 120.1617 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.068 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 : 387.2 Log Koc: 2.588 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.036E+000 L/mol-sec Kb Half-Life at pH 8: 7.744 days Kb Half-Life at pH 7: 77.443 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.527 (BCF = 3367) log Kow used: 5.49 (expkow database) Volatilization from Water: Henry LC: 3.42E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.784E+007 hours (1.577E+006 days) Half-Life from Model Lake : 4.128E+008 hours (1.72E+007 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 0.0284 1.96 1000 Water 5.36 1.44e+003 1000 Soil 49.5 2.88e+003 1000 Sediment 45.1 1.3e+004 0 Persistence Time: 2.99e+003 hr
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