Try beta.chemspider
- 7 of 7 defined stereocentres
(6alpha)-6-Methyl-3,20-dioxopregn-4-en-17-yl acetate
C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C
InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1
PSGAAPLEWMOORI-PEINSRQWSA-N
CSID:6043, http://www.chemspider.com/Chemical-Structure.6043.html (accessed 14:49, May 21, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.69 (Adapted Stein & Brown method) Melting Pt (deg C): 188.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.7E-009 (Modified Grain method) MP (exp database): 206.5 deg C Subcooled liquid VP: 5.61E-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): 1.199 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4531 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 : 1.45E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.842E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -7.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1996 Biowin2 (Non-Linear Model) : 0.0112 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8039 (months ) Biowin4 (Primary Survey Model) : 3.0143 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5404 Biowin6 (MITI Non-Linear Model): 0.1131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9322 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): 7.48E-005 Pa (5.61E-007 mm Hg) Log Koa (Koawin est ): 11.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0401 Octanol/air (Koa) model: 0.0509 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.592 Mackay model : 0.762 Octanol/air (Koa) model: 0.803 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.1258 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.233 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): 0.677 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5721 Log Koc: 3.757 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.447 (BCF = 279.9) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 1.45E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.939E+005 hours (3.308E+004 days) Half-Life from Model Lake : 8.66E+006 hours (3.609E+005 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.0188 2.24 1000 Water 9.86 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 3.68 1.3e+004 0 Persistence Time: 2.4e+003 hr
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