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- 7 of 7 defined stereocentres
(3beta)-17-Acetoxy-20-oxopregna-4,6-dien-3-yl hexanoate
CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C=CC2=C1)CC[C@@]4(C(=O)C)OC(=O)C)C)C
InChI=1S/C29H42O5/c1-6-7-8-9-26(32)33-22-12-15-27(4)21(18-22)10-11-23-24(27)13-16-28(5)25(23)14-17-29(28,19(2)30)34-20(3)31/h10-11,18,22-25H,6-9,12-17H2,1-5H3/t22-,23+,24-,25-,27-,28-,29-/m0/s1
BXOAQGFWIMFYIT-KDYLXYANSA-N
CSID:154309, http://www.chemspider.com/Chemical-Structure.154309.html (accessed 01:15, Apr 30, 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) = 6.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.90 (Adapted Stein & Brown method) Melting Pt (deg C): 190.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-009 (Modified Grain method) Subcooled liquid VP: 6.99E-008 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): 0.002321 log Kow used: 6.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044992 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.469E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.65 (KowWin est) Log Kaw used: -5.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4353 Biowin2 (Non-Linear Model) : 0.6694 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0790 (months ) Biowin4 (Primary Survey Model) : 3.4131 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7064 Biowin6 (MITI Non-Linear Model): 0.2080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6093 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): 9.32E-006 Pa (6.99E-008 mm Hg) Log Koa (Koawin est ): 12.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.322 Octanol/air (Koa) model: 0.942 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.921 Mackay model : 0.963 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.0745 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.591 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.007E+005 Log Koc: 5.303 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.114E-001 L/mol-sec Kb Half-Life at pH 8: 72.016 days Kb Half-Life at pH 7: 1.972 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.418 (BCF = 2.62e+004) log Kow used: 6.65 (estimated) Volatilization from Water: Henry LC: 2.85E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.457E+004 hours (1857 days) Half-Life from Model Lake : 4.864E+005 hours (2.027E+004 days) Removal In Wastewater Treatment: Total removal: 93.61 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.83 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 0.00504 0.479 1000 Water 1.79 1.44e+003 1000 Soil 31.8 2.88e+003 1000 Sediment 66.4 1.3e+004 0 Persistence Time: 4.44e+003 hr
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