- 7 of 7 defined stereocentres
4-{[(6beta)-3,20-Dioxopregn-4-en-6-yl]oxy}-4-oxobutanoic acid
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)O)C
InChI=1S/C25H34O6/c1-14(26)17-4-5-18-16-13-21(31-23(30)7-6-22(28)29)20-12-15(27)8-10-25(20,3)19(16)9-11-24(17,18)2/h12,16-19,21H,4-11,13H2,1-3H3,(H,28,29)/t16-,17+,18-,19-,21+,24+,25+/m0/s1
QYQJIYPYLWZOPR-BTGMICCMSA-N
CSID:4954732, http://www.chemspider.com/Chemical-Structure.4954732.html (accessed 20:24, Dec 3, 2023)
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) = 2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.25 (Adapted Stein & Brown method) Melting Pt (deg C): 229.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-011 (Modified Grain method) Subcooled liquid VP: 3.28E-009 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): 17.06 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.161 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.907E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -13.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.084 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4352 Biowin2 (Non-Linear Model) : 0.0609 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2833 (weeks-months) Biowin4 (Primary Survey Model) : 3.4898 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6334 Biowin6 (MITI Non-Linear Model): 0.1297 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1606 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): 4.37E-007 Pa (3.28E-009 mm Hg) Log Koa (Koawin est ): 16.084 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.86 Octanol/air (Koa) model: 2.98E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.4946 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.183 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 643.7 Log Koc: 2.809 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.242E-002 L/mol-sec Kb Half-Life at pH 8: 357.834 days Kb Half-Life at pH 7: 9.797 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.88 (estimated) Volatilization from Water: Henry LC: 1.53E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.94E+011 hours (3.308E+010 days) Half-Life from Model Lake : 8.662E+012 hours (3.609E+011 days) Removal In Wastewater Treatment: Total removal: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 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 4.89e-006 2.16 1000 Water 13.4 900 1000 Soil 86.4 1.8e+003 1000 Sediment 0.234 8.1e+003 0 Persistence Time: 1.76e+003 hr
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