- 6 of 6 defined stereocentres
3,20-Dioxopregn-4-en-21-yl acetate
CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1
VPGRYOFKCNULNK-ACXQXYJUSA-N
CSID:5737, http://www.chemspider.com/Chemical-Structure.5737.html (accessed 09:11, Nov 29, 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) = 3.71 Log Kow (Exper. database match) = 3.08 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.57 (Adapted Stein & Brown method) Melting Pt (deg C): 185.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-008 (Modified Grain method) MP (exp database): 157 deg C Subcooled liquid VP: 6.33E-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): 10.59 log Kow used: 3.08 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 8.73 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & VALVANI,SC ET AL (1980) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6527 mg/L Wat Sol (Exper. database match) = 8.73 Exper. Ref: YALKOWSKY,SH & VALVANI,SC ET AL (1980) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.305E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (exp database) Log Kaw used: -7.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3902 Biowin2 (Non-Linear Model) : 0.0722 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0470 (months ) Biowin4 (Primary Survey Model) : 3.1879 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5828 Biowin6 (MITI Non-Linear Model): 0.1936 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5329 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): 8.44E-005 Pa (6.33E-007 mm Hg) Log Koa (Koawin est ): 10.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0355 Octanol/air (Koa) model: 0.00662 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.562 Mackay model : 0.74 Octanol/air (Koa) model: 0.346 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.1487 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.221 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): 0.651 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3985 Log Koc: 3.600 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.998E+000 L/mol-sec Kb Half-Life at pH 8: 4.016 days Kb Half-Life at pH 7: 40.159 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.672 (BCF = 46.95) log Kow used: 3.08 (expkow database) Volatilization from Water: Henry LC: 1.09E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.037E+006 hours (4.32E+004 days) Half-Life from Model Lake : 1.131E+007 hours (4.712E+005 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 0.0086 2.22 1000 Water 11.1 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 0.335 1.3e+004 0 Persistence Time: 2.47e+003 hr
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