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- 6 of 6 defined stereocentres
(8alpha,10alpha)-3,20-Dioxopregn-4-en-21-yl pivalate
C[C@]12CC[C@H]3[C@@H]([C@@H]1CC[C@@H]2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CC[C@@]34C
InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19+,20+,21-,25-,26+/m1/s1
VVOIQBFMTVCINR-LNCYWITLSA-N
CSID:10064471, http://www.chemspider.com/Chemical-Structure.10064471.html (accessed 01:44, Jul 9, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.79 (Adapted Stein & Brown method) Melting Pt (deg C): 198.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-009 (Modified Grain method) Subcooled liquid VP: 1.67E-007 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): 0.1165 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6475 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 : 2.56E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.180E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -6.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1862 Biowin2 (Non-Linear Model) : 0.0076 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7419 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9738 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5261 Biowin6 (MITI Non-Linear Model): 0.0994 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0262 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): 2.23E-005 Pa (1.67E-007 mm Hg) Log Koa (Koawin est ): 12.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.135 Octanol/air (Koa) model: 0.275 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.83 Mackay model : 0.915 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.6084 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.215 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): 0.872 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.756E+004 Log Koc: 4.244 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.658E-002 L/mol-sec Kb Half-Life at pH 8: 83.058 days Kb Half-Life at pH 7: 2.274 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.203 (BCF = 1597) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 2.56E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.657E+005 hours (1.94E+004 days) Half-Life from Model Lake : 5.08E+006 hours (2.117E+005 days) Removal In Wastewater Treatment: Total removal: 79.80 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.11 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 0.0101 2.21 1000 Water 3.6 4.32e+003 1000 Soil 76 8.64e+003 1000 Sediment 20.4 3.89e+004 0 Persistence Time: 6.98e+003 hr
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